Information card for entry 7206463

Structure parameters

• Formula: C24 H19 Cl F N5 O S
• Calculated formula: C24 H19 Cl F N5 O S
• Title of publication: Photochromism and mechanism of pyrazolones in crystals: structural variations directly observed by X-ray diffraction
• Authors of publication: Guo, Jixi; Jia, Dianzeng; Liu, Lang; Yuan, Hui; Guo, Mingxi; Wu, Dongling; Li, Feng
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 12202
• a: 12.4255 ± 0.0008 Å
• b: 14.4075 ± 0.0008 Å
• c: 13.4165 ± 0.0007 Å
• α: 90°
• β: 107.989 ± 0.001°
• γ: 90°
• Cell volume: 2284.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1091
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No