Information card for entry 2022113

Structure parameters

• Chemical name: Bis(2-amino-3-ammoniopyridinium) hexachloridobismuth(III) chloride monohydrate
• Formula: C10 H20 Bi Cl7 N6 O
• Calculated formula: C10 H20 Bi Cl7 N6 O
• SMILES: [Bi](Cl)([Cl-])([Cl-])([Cl-])(Cl)Cl.[Cl-].O.[nH+]1c(N)c([NH3+])ccc1.[nH+]1c(N)c([NH3+])ccc1
• Title of publication: Halobismuth(III) salts with substituted aminopyridinium cations
• Authors of publication: Senior, Levi; Linden, Anthony
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 9.1612 ± 0.0004 Å
• b: 10.8591 ± 0.0006 Å
• c: 11.7273 ± 0.0007 Å
• α: 94.303 ± 0.004°
• β: 101.914 ± 0.004°
• γ: 106.254 ± 0.004°
• Cell volume: 1084.89 ± 0.11 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes