Information card for entry 2218075

Structure parameters

• Chemical name: Bis(5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium)(5-amino-4-aminocarbonyl- 1<i>H</i>-imidazol-3-ium-κO)-di-μ-chlorido-heptachlorido-dibismuth(III) monohydrate
• Formula: C12 H23 Bi2 Cl9 N12 O4
• Calculated formula: C12 H23 Bi2 Cl9 N12 O4
• SMILES: [Bi]1(Cl)(Cl)(Cl)([Cl][Bi]([Cl]1)(Cl)(Cl)(Cl)Cl)[O]=C(N)c1[nH+]c[nH]c1N.O=C(N)c1[nH]c[nH+]c1N.O=C(N)c1[nH+]c[nH]c1N.O
• Title of publication: Bis(5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium) (5-amino-4-aminocarbonyl-1<i>H</i>-imidazol-3-ium-κ<i>O</i>)-di-μ-chlorido-heptachlorido-dibismuth(III) monohydrate
• Authors of publication: Lv, Lu-Ping; He, Lian-Jun; Li, Wei-Wei; Yu, Wen-Bo; Hu, Xian-Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m643 - m644
• a: 11.3365 ± 0.0005 Å
• b: 12.2486 ± 0.0006 Å
• c: 12.7919 ± 0.0006 Å
• α: 74.433 ± 0.003°
• β: 65.939 ± 0.003°
• γ: 75.397 ± 0.003°
• Cell volume: 1541.71 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes