Information card for entry 4511060

Structure parameters

• Formula: C36 H56 Cl12 N4 O4 V4
• Calculated formula: C36 H56 Cl12 N4 O4 V4
• SMILES: c1cccc[n+]1CCCC.[n+]1(ccccc1)CCCC.O=[V](Cl)(Cl)([Cl][V]1([Cl][V](=O)([Cl]1)(Cl)[Cl][V](=O)(Cl)(Cl)Cl)(=O)Cl)Cl.c1cccc[n+]1CCCC.[n+]1(ccccc1)CCCC
• Title of publication: Synthesis and Structural Characterization of [bpyr]4[V4O4Cl12] and [bpyr]4[Bi4Cl16] grown in Ionic Liquid [bpyr][AlCl4] (bpyr = 1-Butylpyridinium)
• Authors of publication: Mahjoor, Parisa; Latturner, Susan E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1385
• a: 32.771 ± 0.002 Å
• b: 9.4505 ± 0.0006 Å
• c: 17.5068 ± 0.0011 Å
• α: 90°
• β: 106.474 ± 0.001°
• γ: 90°
• Cell volume: 5199.3 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No