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Acta Crystallographica. Section E, Crystallographic Communications

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https://www.readbyqxmd.com/read/30002911/crystal-structure-and-hirshfeld-surface-analysis-of-3-3-3-1-3-5-triazine-2-4-6-tri-yl-tris-oxy-tris-5-5-di-methyl-cyclo-hex-2-en-1-one
#1
Zeliha Atioğlu, Mehmet Akkurt, Flavien A A Toze, Gunay Z Mammadova, Humay M Panahova
The three cyclo-hexenone rings of the title compound, C27 H33 N3 O6 , adopt slightly distorted envelope conformations, with the C atom bearing two methyl groups as the flap atom in each case. These cyclo-hexenone mean planes form dihedral angles of 87.41 (11), 70.73 (11) and 70.47 (11)° with the 1,3,5-triazine ring, while the dihedral angle between the cyclo-hexenone mean planes are 57.52 (12), 23.75 (12) and 53.21 (12)°. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming a three-dimensional network...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002910/crystal-structure-and-hirshfeld-surface-analysis-of-a-pyridiniminium-bromide-salt-1-2-adamantan-1-yl-2-oxoeth-yl-pyridin-4-iminium-bromide
#2
Huey Chong Kwong, Imdad Mahmud Pathi, C S Chidan Kumar, Ching Kheng Quah, Md Azharul Arafath
In the cation of the title salt, C17 H23 N2 O+ ·Br- , the adamantyl moiety and the pyridiniminium ring are inclined to the ketone bridge by torsion angles of -78.1 (2) (C-C-C=O) and 58.3 (2)° (C-C-N-C), respectively, and the ketone bridge has a C-C-C-N torsion angle of 174.80 (15)°. In the crystal, the cations are connected into chains parallel to the c axis by C-H⋯O hydrogen bonds. The chains are further linked into layers parallel to the bc plane by N-H⋯Br and C-H⋯Br hydrogen bonds, C-H⋯π inter-actions and π-π stacking inter-actions [centroid-to-centroid distance = 3...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002909/synthesis-crystal-structure-and-hirshfeld-surface-analysis-of-tetra-aqua-bis-isonicotinamide-%C3%AE%C2%BA-n-1-cobalt-ii-succinate
#3
Sevgi Kansiz, Sergey Malinkin, Necmi Dege
The reaction of CoCl2 with succinic acid and isonicotinamide in basic solution produces the title complex [Co(C6 H6 N2 O)2 (H2 O)4 ](C4 H4 O4 ). The cobalt(II) ion of the complex cation and the succinate anion are each located on an inversion centre. The CoII ion is octa-hedrally coordinated by four O atoms of water mol-ecules and two N atoms of isonicotinamide mol-ecules. The two ions are linked via Owater -H⋯Osuccinate hydrogen bonds, forming chains propagating along [001]. In the crystal, these hydrogen-bonded chains are linked into a three-dimensional framework by further O-H⋯O hydrogen bonds and N-H⋯O hydrogen bonds...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002908/crystal-structure-and-hirshfeld-surface-analysis-of-ethane-1-2-diaminium-3-2-1-3-dioxo-1-3-di-phenyl-propan-2-yl-idene-hydrazin-yl-5-nitro-2-oxido-benzene-sulfonate-dihydrate
#4
Zeliha Atioğlu, Mehmet Akkurt, Flavien A A Toze, Fatali E Huseynov, Sarvinaz F Hajiyeva
In the anion of the title hydrated salt, C2 H10 N2 2+ ·C21 H13 N3 O8 S2- ·2H2 O, the planes of the phenyl rings and the benzene ring of the 5-nitro-2-oxido-benzene-sulfonate group are inclined to one another by 44.42 (11), 56.87 (11) and 77.70 (12)°. In the crystal, the anions are linked to the cations and the water mol-ecules by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional network. Furthermore, there are face-to-face π-π stacking inter-actions between the centroids of one phenyl ring and the benzene ring of the 5-nitro-2-oxido-benzene-sulfonate group [centroid-centroid distance = 3...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002907/crystal-structure-of-the-tetra-meth-yl-pheneth-yl-cyclo-penta-dienylmolybdenumtricarbonyl-dimer
#5
Loren Brown, Danny Marron, Casey Smith, Joseph Merola
The structure of the dimer bis-{tricarbon-yl[η5 -tetra-meth-yl(pheneth-yl)cyclo-penta-dien-yl]molybdenum}( Mo - Mo ), [Mo2 (C17 H21 )2 (CO)6 ], at 102 K has triclinic ( P ) symmetry. The reaction between tetra-meth-yl(pheneth-yl)cyclo-penta-diene and molybdenum hexa-carbonyl in refluxing xylenes for 18 h led to a 56% yield of the dimer as a red solid. The asymmetric unit of the structure is the tetra-meth-yl(pheneth-yl)cyclo-penta-dienylmolybdenumtricarbonyl moiety and the entire dimeric mol-ecule is generated by inversion symmetry...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002906/crystal-structure-of-2-2-pyridin-3-yl-diazen-1-yl-aniline
#6
Morten K Peters, Christian Näther, Rainer Herges
The crystal structure of the title compound, C11 H10 N4 , comprises mol-ecules in a trans conformation for which all the atoms are located in general positions. The six-membered rings are coplanar and this arrangement might be stabilized by intra-molecular N-H⋯N hydrogen bonding. In the crystal, the mol-ecules are linked into helical chains parallel to the b axis via N-H⋯N hydrogen bonding. The mol-ecular packing shows a herringbone-like pattern along the a axis. Comparison of the X-ray powder diffraction with that calculated from single crystal data proves that a pure crystalline phase was obtained and UV-Vis measurements reveal that only the trans isomer is present...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002905/ge-0-57-ti-0-43-o-2-a-new-high-pressure-material-with-rutile-type-crystal-structure
#7
Emil Stoyanov, Kurt Leinenweber, Thomas L Groy, Abds-Sami Malik
Single crystals of a GeO2 -TiO2 solid solution with the corresponding composition Ge0.57 Ti0.43 O2 (germanium titanium tetra-oxide) were obtained by devitrification of germania-titania glass at high pressure and temperature. The new compound crystallizes in the rutile structure type (space group P 42 / mnm ), where Ge and Ti share the same position M (site symmetry m.mm ), with occupancy values of 0.57 (3) and 0.43 (3), respectively, and one O-atom position ( m .2 m ). The M site is in a sixfold O-atom coordination and, as in the original TiO2 rutile structure, an elongation of the O- M -O bonds along the c -axis direction of the coordination polyhedron and deviation of the angles from 90° lead to a decrease in the coordination symmetry from octa-hedral to tetra-gonal...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002904/crystal-structures-of-the-triple-perovskites-ba-2-k-2-te-2-o-9-and-ba-2-knate-2-o-9-and-redetermination-of-the-double-perovskite-ba-2-cateo-6
#8
Matthias Weil
Single crystals of Ba2 K2 Te2 O9 (dibarium dipotassium nona-oxidoditellurate), (I), Ba2 KNaTe2 O9 (dibarium potassium sodium nona-oxidoditellurate), (II), and Ba2 CaTeO6 (dibarium calcium hexa-oxidotellurate), (III), were obtained from KNO3 /KI or KNO3 /NaNO3 flux syntheses in platinum crucibles for (I) and (II), or porcelain crucibles for (III). (I) and (II) are isotypic and are members of triple perovskites with general formula A 2 [12 co ] A '[12 co ] B 2 [6 o ] B '[6 o ] O9 . They crystallize in the 6 H -BaTiO3 structure family in space-group type P 63 / mmc , with the A , A ', B and B ' sites being occupied by K, Ba, Te and a second Ba in (I), and in (II) by mixed-occupied (Ba/K), Ba, Te and Na sites, respectively...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002903/crystal-structure-and-hirshfeld-surface-analysis-of-n-2-hy-droxy-naphthalen-1-yl-3-methyl-phen-yl-meth-yl-acetamide
#9
Khawla Boudebbous, Wissem Zemamouche, Abdelmadjid Debache, Noudjoud Hamdouni, Ali Boudjada
The title compound, C20 H19 NO2 , is of inter-est as a precursor to biologically active substituted quinolines and related compounds. This compound crystallizes with two independent mol-ecules ( A and B ) in the asymmetric unit. The dihedral angles between mean planes of the methyl-phenyl ring and the naphthalene ring system are 78.32 (6) and 84.70 (6)° in mol-ecules A and B , respectively. In the crystal, the anti-ferroelectric packing of mol-ecules A and B is of an ABBAABB type along the b -axis direction...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002902/crystal-structure-of-cis-1-2-bis-di-phenyl-phosphan-yl-ethene-%C3%AE%C2%BA-2-p-p-di-chlorido-platinum-ii-chloro-form-disolvate-a-new-polymorph
#10
Jimmy Mugemana, John Bender, Richard J Staples, Shannon M Biros
The title compound, [PtCl2 (C26 H22 P2 )]·2CHCl3 (I), is the third monoclinic polymorph of this platinum(II) complex involving the bidentate ligand cis -1,2-bis-(di-phenyl-phosphan-yl)ethyl-ene ( cis -dppe) [for the others, see: Oberhauser et al. (1998 a ▸). Inorg. Chim. Acta , 274 , 143-154, and Oberhauser et al. (1995 ▸). Inorg. Chim. Acta , 238 , 35-43]. The structure of compound (I) was solved in the space group P 21 / c , with one complex mol-ecule in the asymmetric unit along with two solvate chloro-form mol-ecules...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002901/crystal-structure-and-hirshfeld-surface-analysis-of-4-4-1-h-benzo-d-imidazol-2-yl-phen-oxy-phthalo-nitrile-monohydrate
#11
Pinar Sen, Sevgi Kansiz, Necmi Dege, Turganbay S Iskenderov, S Zeki Yildiz
In the title compound, C21 H12 N4 O·H2 O, the five-membered ring is essentially planar with a maximum deviation of 0.004 (2) Å. An N-H⋯O hydrogen bond connects the organic and water mol-ecules. In the crystal, O-H⋯N hydrogen bonds link mol-ecules into a two-dimensional network parallel to (100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (28...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002900/-m-4-au-12-ag-32-p-mba-30-m-na-cs-bimetallic-monolayer-protected-clusters-synthesis-and-structure
#12
Brian E Conn, Badri Bhattarai, Aydar Atnagulov, Bokwon Yoon, Uzi Landman, Terry P Bigioni
Crystals of M 4 Au12 Ag32 ( p -MBA)30 bimetallic monolayer-protected clusters (MPCs), where p -MBA is p -mercapto-benzoic acid and M + is a counter-cation ( M  = Na, Cs) have been grown and their structure determined. The mol-ecular structure of triacontakis[(4-carboxylatophenyl)sulfanido]dodecagolddotriacontasilver, Au12 Ag32 (C7 H5 O2 S)30 or C210 H150 Ag32 Au12 O60 S30 , exhib-its point group symmetry at 100 K. The overall diameter of the MPC is approximately 28 Å, while the diameter of the Au12 Ag20 metallic core is 9 Å...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002899/structure-of-copper-ii-complexes-grown-from-ionic-liquids-1-ethyl-3-methyl-imidazolium-acetate-or-chloride
#13
Nikita Yu Serov, Valery G Shtyrlin, Daut R Islamov, Olga N Kataeva, Dmitry B Krivolapov
Crystals of four new copper(II) complexes have been grown from copper(II) acetate/chloride-1-ethyl-3-methyl-imidazolium acetate/chloride-water systems and characterized by X-ray analysis. The first complex, bis-(1-ethyl-3-methyl-imidazolium) tetra-μ-acetato-bis[chloridocuprate(II)], [Emim]2 [Cu2 (C2 H3 O2 )4 Cl2 ] ( 1 ) (Emim is 1-ethyl-3-methyl-imidazolium, C6 H11 N2 ), contains [Cu2 (C2 H3 O2 )4 Cl2 ]2- coordination anions with a paddle-wheel structure and ionic liquid cations. Two of the synthesized complexes are one-dimensional polymers, namely catena -poly[1-ethyl-3-methyl-imidazolium [[tetra-μ-acetato-dicuprate(II)]-μ-chlorido] monohydrate], {[Emim][Cu2 (C2 H3 O2 )4 Cl]·H2 O} n ( 2 ), and catena -poly[1-ethyl-3-methyl-imidazolium [[tetra-μ-acetato-dicuprate(II)]-μ-acetato]], {[Emim][Cu2 (C2 H3 O2 )5 ]} n ( 3 )...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002898/crystal-structure-of-homodinuclear-platinum-complex-containing-a-metal-metal-bond-bridged-by-hydride-and-phosphide-ligands
#14
Sakina Ouis, Djamil Azzedine Rouag, Lamia Bendjeddou, Corinne Bailly
In the title compound, μ-di-phenyl-phosphido-μ-hydrido-bis-[bromido-(tri-phenyl-phosphane-κ P )platinum(II)] diethyl ether monosolvate, [Pt2 Br2 (C12 H10 P)H(C18 H15 P)2 ]·C4 H10 O or [Pt2 (μ-H)(μ-PPh2 )Br2 (PPh3 )2 ]·(C2 H5 )2 O, the PtII atoms are coordinated in a distorted square-planar arrangement, with one hydrido and one phosphido ligand bridging in a trans position. In the lattice, C-H⋯·O and C-H⋯π interactions are present. This complex has a total number of 32 electrons, 16 electrons for each PtII atom...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002897/crystal-structure-of-e-2-tert-butyl-amino-4-tert-butyl-imino-naphthalen-1-4-h-one
#15
Guy Lamoureux, Mónica Alvarado-Rojas, Leslie W Pineda
The title compound, C18 H24 N2 O, is the first example of a naphtho-quinone imine derivative isolated in the 4-imine/2-amine tautomeric form having bulky alkyl substituents at the N atoms. The mol-ecular conformation is stabilized by an intra-molecular hydrogen bond between the amine and a carbonyl group and by London attraction between the two tert -butyl groups. Only van der Waals inter-actions were identified in the crystal packing.
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002896/crystal-structure-of-2-2-bi-pyridine-%C3%AE%C2%BA-2-n-n-trans-bis-tert-butyl-dimethyl-sil-yloxy-cis-dioxidomolybdenum-vi
#16
Mikhail E Minyaev, Alexander A Vinogradov, Ilya E Nifant'ev, Andrei V Churakov
In the title compound, [( t BuSiMe2 O)2 MoO2 (2,2'-bi-pyridine)] or [Mo(C6 H15 OSi)2 O2 (C10 H8 N2 )], the MoVI atom has a distorted octa-hedral environment with the sil-oxy substituents occupying the trans positions. The complex contains a rare ( R 3 SiO)2 M O2 ( M = Mo, W) structural motif and was formed in a reaction between sodium molybdate and tert -butyl-dimethyl-silyl chloride in the presence of 2,2-bi-pyridine. In the crystal, neighbouring mol-ecules are linked by C-H⋯O=Mo hydrogen bonds, forming chains propagating along the a -axis direction...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002895/crystal-structures-of-aceto-nitrile-%C3%AE%C2%BA-n-tris-pyridine-4-thio-amide-%C3%AE%C2%BA-n-bis-thio-cyanate-%C3%AE%C2%BA-n-cobalt-ii-aceto-nitrile-disolvate-and-tetra-kis-pyridine-4-thio-amide-%C3%AE%C2%BA-n-bis-thio-cyanate-%C3%AE%C2%BA-n-nickel-ii-methanol-penta-solvate
#17
Tristan Neumann, Inke Jess, Christian Näther
Reaction of Co(NCS)2 or Ni(NCS)2 with pyridine-4-thio-amide in different solvents led to the formation of two compounds with composition [Co(NCS)2 (C2 H3 N)(C6 H6 N2 S)3 ]·2CH3 CN ( 1 ) and [Ni(NCS)2 (C6 H6 N2 S)4 ]·5CH3 OH ( 2 ), respectively. The asymmetric unit of compound 1 consists of one cobalt(II) cation, two thio-cyanate anions, three pyridine-4-thio-amide ligands, one coordinating and two solvate aceto-nitrile mol-ecules. One of the two aceto-nitrile solvate mol-ecules is disordered over two sets of sites in a 0...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002894/crystal-structure-and-theoretical-study-of-2-e-1-4-hy-droxy-3-morpholin-4-ylmeth-yl-phen-yl-3-thio-phen-2-yl-prop-2-en-1-one
#18
Fatma Yesilyurt, Abdullah Aydin, Halise Inci Gul, Mehmet Akkurt, Nefise Dilek Ozcelik
In the title compound, C18 H19 NO3 S, the morpholine ring adopts a chair conformation. The thio-phene ring forms dihedral angles of 26.04 (9) and 74.07 (10)° with the benzene ring and the mean plane of the morpholine ring, respectively. The mol-ecular conformation is stabilized by an O-H⋯N hydrogen bond. In the crystal, mol-ecules are connected through C-H⋯O hydrogen bonds, forming wave-like layers parallel to the ab plane, which are further linked into a three-dimensional network by C-H⋯π inter-actions involving the benzene rings and the methyl-ene H atoms of the morpholine rings...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002893/reinvestigation-of-the-crystal-structure-of-ca-2-ce-8-sio-4-6-o-2-apatite-by-rietveld-refinement
#19
Nicolas Massoni, Ronan Hegron, Lionel Campayo
Ca2 Ln 8 (SiO4 )6 O2 apatites with Ln = La, Ce, Pr, Nd, Sm, Eu, Gd and Tb crystallize in space group P 63 / m . The crystal structure of apatite-type Ca2 Ce8 (SiO4 )6 O2 [dicalcium octa-cerium hexa-kis-(silicate) dioxide], which has been synthesized by calcination, was refined from powder X-ray diffraction data using the Rietveld method. A database survey shows that contrary to the previously published Ca2 Ce8 (SiO4 )6 O2 structure [Skakle et al. (2000 ▸). Powder Diffr. 15 , 234-238], the cell volume of the structure reported here is consistent with those of other Ln apatites...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/30002892/crystal-structure-hirshfeld-surface-analysis-and-energy-framework-calculation-of-the-first-oxoanion-salt-containing-1-3-cyclo-hexa-nebis-methyl-ammonium-3-aza-niumylmeth-yl-cyclo-hex-yl-methanaminium-dinitrate
#20
Hammouda Chebbi, Samia Mezrigui, Meriam Ben Jomaa, Mohamed Faouzi Zid
The title salt, C8 H20 N2 2+ ·2NO3 - , was obtained by a reaction between 1,3-cyclohexa-nebis(methyl-amine) and nitric acid. The cyclo-hexane ring of the organic cation is in a chair conformation with the methyl-ammonium substituents in the equatorial positions and the two terminal ammonium groups in a trans conformation. In the crystal, mixed cation-anion layers lying parallel to the (010) plane are formed through N-H⋯O hydrogen-bonding inter-actions; these layers are formed by infinite undulating chains running parallel to the [001] direction...
July 1, 2018: Acta Crystallographica. Section E, Crystallographic Communications
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