Information card for entry 4004066

Structure parameters

• Formula: C12 H11 Br N2 O
• Calculated formula: C12 H11 Br N2 O
• SMILES: [Br-].C(/c1c(cccc1)O)=N\[n+]1ccccc1
• Title of publication: A Photochromic Organic–Inorganic Hybrid Schiff Base Metal Halide Ferroelectric
• Authors of publication: Lv, Hui-Peng; Xu, Zhe-Kun; Yu, Hang; Huang, Chao-Ran; Wang, Zhong-Xia
• Journal of publication: Chemistry of Materials
• Year of publication: 2022
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 1737 - 1745
• a: 12.4902 ± 0.0012 Å
• b: 7.3161 ± 0.0004 Å
• c: 13.3109 ± 0.001 Å
• α: 90°
• β: 106 ± 0.009°
• γ: 90°
• Cell volume: 1169.22 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No