Information card for entry 4003247

Structure parameters

• Formula: C12 H36 Bi Br0.81 Cl5.19 N3
• Calculated formula: C12 H36 Bi Br0.798 Cl5.202 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: 14.739 ± 0.005 Å
• b: 14.739 ± 0.005 Å
• c: 19.17 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 3607 ± 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: 0.0155
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No