Information card for entry 4003250

Structure parameters

• Formula: C12 H36 Bi Br5.08 Cl0.92 N3
• Calculated formula: C12 H36 Bi Br5.079 Cl0.921 N3
• Title of publication: Crystalline Mixed Halide Halobismuthates and Their Induced Second Harmonic Generation
• Authors of publication: Zheng, Xiaoxin; Liu, Yang; Liu, Guangfeng; Liu, Jie; Ye, Xin; Han, Quanxiang; Ge, Chao; Tao, Xutang
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 4421
• a: 15.076 ± 0.005 Å
• b: 15.076 ± 0.005 Å
• c: 19.631 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 3864 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No