Information card for entry 1564156

Structure parameters

• Formula: C12 H24 Bi2 Cl8 N6 O8
• Calculated formula: C12 H24 Bi2 Cl8 N6 O8
• SMILES: c1c(cccc1[NH3+])[NH3+].[Bi]12(ON(=O)=[O]2)(Cl)(Cl)([Cl][Bi]2(ON(=O)=[O]2)(Cl)(Cl)(Cl)[Cl]1)Cl.O.c1c(cccc1[NH3+])[NH3+].O
• Title of publication: Incorporation of nitrate ions into halobismuthates
• Authors of publication: Pandey, Souvik; Pradeep, Prajisha; Venugopal M, Anjali; Aswanth, A.A.; Andrews, Alex P.; Venugopal, Ajay
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 511
• Pages of publication: 119754
• a: 7.4346 ± 0.0001 Å
• b: 10.4198 ± 0.0002 Å
• c: 10.6765 ± 0.0002 Å
• α: 103.796 ± 0.001°
• β: 107.54 ± 0.001°
• γ: 97.216 ± 0.001°
• Cell volume: 748.25 ± 0.02 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: 0.0173
• Residual factor for significantly intense reflections: 0.0153
• Weighted residual factors for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No