Information card for entry 1554649

Structure parameters

• Formula: C4 H14 I3 N3 O
• Calculated formula: C4 H18 I3 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: 7.064 ± 0.0014 Å
• b: 14.089 ± 0.003 Å
• c: 13.684 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1361.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0564
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No