Information card for entry 7055821

Structure parameters

• Formula: C15 H16 Bi Br5 N4 O
• Calculated formula: C15 H16 Bi Br5 N4 O
• Title of publication: A hybrid halobismuthate light-harvesting material with an optical band gap of 1.70 eV
• Authors of publication: Kotov, Vitalii Yu.; Ilyukhin, Andrey B.; Birin, Kirill P.; Laurinavichyute, Veronika K.; Sadovnikov, Alexey A.; Dobrokhotova, Zhanna V.; Kozyukhin, Sergey A.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10041
• a: 11.4372 ± 0.0006 Å
• b: 19.3 ± 0.001 Å
• c: 20.3261 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4486.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No