Information card for entry 7237405

Structure parameters

• Formula: C4 H16 Bi Br6 N3
• Calculated formula: C4 H16 Bi Br6 N3
• Title of publication: Above-room-temperature switching of quadratic nonlinear optical properties in a Bi‒halide organic‒inorganic hybrid
• Authors of publication: Wu, Zhenyue; Liu, Xitao; Ji, Chengmin; Li, Lina; Wang, Sasa; Sun, Zhihua; Zhang, Weichuan; Peng, Yu; Luo, Junhua
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 35
• Pages of publication: 9532
• a: 14.0146 ± 0.0002 Å
• b: 7.1563 ± 0.0001 Å
• c: 16.2662 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.38 ± 0.04 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No