Information card for entry 1516354

Structure parameters

• Formula: C19 H18 Cl N5 O S
• Calculated formula: C19 H18 Cl N5 O S
• SMILES: Clc1cccc(/C(=N/NC(=S)NC)C2C(=O)N(NC=2C)c2ccccc2)c1
• Title of publication: Solid-state photochromic properties and mechanism of 1-phenyl-3-methyl-4-(3-chlorobenzal)-5-hydroxypyrazole 4-methylthiosemicarbazone.
• Authors of publication: Guo, Jixi; Liu, Lang; Jia, Dianzeng; Wang, Junhua; Xie, Xiaolin
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 7
• Pages of publication: 1255 - 1258
• a: 7.2743 ± 0.0002 Å
• b: 24.0163 ± 0.0007 Å
• c: 11.68 ± 0.0003 Å
• α: 90°
• β: 110.354 ± 0.002°
• γ: 90°
• Cell volume: 1913.11 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No