Information card for entry 7205566

Structure parameters

• Formula: C29 H22 Cl N5 O2
• Calculated formula: C29 H22 Cl N5 O2
• SMILES: Clc1ccc(C(=N\NC(=O)Nc2ccccc2)\c2c(O)n(nc2c2ccccc2)c2ccccc2)cc1
• Title of publication: Solid-state photochromism of pyrazolones with highly improved sensitivity, fatigue resistance and reversible fluorescent switching properties
• Authors of publication: Guo, Jixi; Jia, Dianzeng; Liu, Lang; Yuan, Hui; Li, Feng
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 3210
• a: 10.9816 ± 0.0002 Å
• b: 18.0168 ± 0.0003 Å
• c: 26.2966 ± 0.0006 Å
• α: 90°
• β: 106.586 ± 0.001°
• γ: 90°
• Cell volume: 4986.39 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No