Information card for entry 2238917

Structure parameters

• Chemical name: Bis(3-azaniumylpropyl)azanium hexachloridobismuthate(III) monohydrate
• Formula: C6 H22 Bi Cl6 N3 O
• Calculated formula: C6 H22 Bi Cl6 N3 O
• SMILES: C(CC[NH2+]CCC[NH3+])[NH3+].[Bi]([Cl-])([Cl-])([Cl-])(Cl)(Cl)Cl.O
• Title of publication: Bis(3-azaniumylpropyl)azanium hexachloridobismuthate(III) monohydrate
• Authors of publication: Elfaleh, Nizar; Chouaib, Hassen; Kamoun, Slaheddine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: m666
• a: 7.6891 ± 0.0001 Å
• b: 10.8642 ± 0.0001 Å
• c: 11.9867 ± 0.0001 Å
• α: 93.349 ± 0.001°
• β: 108.509 ± 0.001°
• γ: 109.387 ± 0.001°
• Cell volume: 880.541 ± 0.019 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No