Information card for entry 7206464

Structure parameters

• Formula: C24 H19 Cl F N5 O S
• Calculated formula: C24 H19 Cl F N5 O S
• SMILES: Clc1c(C(=N\NC(=S)NC)\C2C(=O)N(NC=2c2ccc(F)cc2)c2ccccc2)cccc1
• 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: 12.4127 ± 0.0016 Å
• b: 14.397 ± 0.0018 Å
• c: 13.3934 ± 0.0014 Å
• α: 90°
• β: 108.02 ± 0.002°
• γ: 90°
• Cell volume: 2276.1 ± 0.5 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: 0.0949
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No