Information card for entry 4004067

Structure parameters

• Formula: C12 H11 I N2 O
• Calculated formula: C12 H11 I N2 O
• SMILES: [I-].[n+]1(/N=C/c2c(O)cccc2)ccccc1
• 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: 12.5159 ± 0.0002 Å
• b: 7.5277 ± 0.0001 Å
• c: 13.7218 ± 0.0002 Å
• α: 90°
• β: 106.358 ± 0.002°
• γ: 90°
• Cell volume: 1240.48 ± 0.03 ų
• Cell temperature: 297.89 ± 0.1 K
• Ambient diffraction temperature: 297.89 ± 0.1 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: 0.0272
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No