Information card for entry 1564157

Structure parameters

• Formula: C12 H24 Bi2 Br8 N6 O8
• Calculated formula: C12 H24 Bi2 Br8 N6 O8
• SMILES: c1c(cccc1[NH3+])[NH3+].[Bi]12(ON(=O)=[O]2)(Br)(Br)([Br][Bi]2(ON(=O)=[O]2)(Br)(Br)(Br)[Br]1)Br.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: 7.6329 ± 0.0004 Å
• b: 10.6904 ± 0.0006 Å
• c: 10.9544 ± 0.0006 Å
• α: 104.146 ± 0.002°
• β: 106.595 ± 0.002°
• γ: 98.541 ± 0.002°
• Cell volume: 807.41 ± 0.08 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: 0.0207
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections included in the refinement: 0.0368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No