Information card for entry 7219621

Structure parameters

• Formula: C12 H36 Bi Cl6 N3
• Calculated formula: C12 H36 Bi Cl6 N3
• SMILES: C(C)[NH2+]CC.[Bi]([Cl-])([Cl-])([Cl-])(Cl)(Cl)Cl.CC[NH2+]CC.CC[NH2+]CC
• Title of publication: Bulk crystal growth and characterization of semi-organic nonlinear optical crystal tri-diethylammonium hexachlorobismuthate (TDCB)
• Authors of publication: Liu, Guangfeng; Liu, Jie; Zheng, Xiaoxin; Liu, Yang; Yuan, Dongsheng; Zhang, Xixia; Gao, Zeliang; Tao, Xutang
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 2569
• a: 14.699 ± 0.004 Å
• b: 14.699 ± 0.004 Å
• c: 19.102 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3574.3 ± 1.7 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: 0.0109
• Residual factor for significantly intense reflections: 0.0109
• Weighted residual factors for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections included in the refinement: 0.0295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No