Information card for entry 4003251

Structure parameters

• Formula: C12 H36 Bi Br6 N3
• Calculated formula: C12 H36 Bi Br6 N3
• SMILES: C([NH2+]CC)C.[Bi](Br)([Br-])(Br)(Br)([Br-])[Br-].CC[NH2+]CC.CC[NH2+]CC
• 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: 15.166 ± 0.005 Å
• b: 15.166 ± 0.005 Å
• c: 19.733 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 3931 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0156
• Residual factor for significantly intense reflections: 0.0146
• Weighted residual factors for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.0304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No