Information card for entry 1554648

Structure parameters

• Formula: C4 H14 Br3 N3 O
• Calculated formula: C4 H18 Br3 N3 O
• Title of publication: Electronic structures and elastic properties of a family of metal-free perovskites
• Authors of publication: Li, Kai; Dong, Li-Yuan; Xu, Hao-Xiang; Qin, Yan; Li, Zhi-Gang; Azeem, Muhammad; Li, Wei; Bu, Xian-He
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1678
• a: 6.70475 ± 0.00016 Å
• b: 13.3306 ± 0.0003 Å
• c: 13.1204 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172.68 ± 0.05 ų
• Cell temperature: 167 ± 40 K
• Ambient diffraction temperature: 167 ± 40 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No