Information card for entry 2234857

Structure parameters

• Chemical name: Tetrakis(4-methoxyanilinium) hexachloridobismuthate(III) chloride monohydrate
• Formula: C28 H42 Bi Cl7 N4 O5
• Calculated formula: C28 H42 Bi Cl7 N4 O5
• SMILES: COc1ccc(cc1)[NH3+].COc1ccc([NH3+])cc1.O.[Bi]([Cl-])(Cl)([Cl-])([Cl-])(Cl)Cl.[Cl-].COc1ccc(cc1)[NH3+].COc1ccc([NH3+])cc1
• Title of publication: Tetrakis(4-methoxyanilinium) hexachloridobismuthate(III) chloride monohydrate
• Authors of publication: Liu, Ming-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m652
• a: 25.806 ± 0.005 Å
• b: 7.7081 ± 0.0015 Å
• c: 19.55 ± 0.004 Å
• α: 90°
• β: 104.27 ± 0.03°
• γ: 90°
• Cell volume: 3768.8 ± 1.4 ų
• Cell temperature: 293 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes