Information card for entry 7712609

Structure parameters

• Formula: C12.5 H16 Bi2 I10 N2 O0.5
• Calculated formula: C12.5 H16 Bi2 I10 N2 O0.5
• Title of publication: Halogen Bonds Regulating Structures and Optical Properties of Hybrid Iodobismuthate Perovskites
• Authors of publication: Li, Ao; Wu, Mengling; Zhang, Junle; Song, Fahui; Pan, Fangfang
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 7.7329 ± 0.0016 Å
• b: 10.364 ± 0.002 Å
• c: 11.706 ± 0.002 Å
• α: 70.549 ± 0.003°
• β: 81.104 ± 0.003°
• γ: 88.664 ± 0.003°
• Cell volume: 873.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0583
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No