Information card for entry 1505525

Structure parameters

• Formula: C24 H20 Cl N5 O S
• Calculated formula: C24 H20 Cl N5 O S
• SMILES: CNC(=S)N/N=C(\c1c([nH]n(c1=O)c1ccccc1)c1ccccc1)c1ccccc1Cl
• Title of publication: Synthesis and solid-state photochromism of 1,3-diphenyl-4- (2-chlorobenzal)-5-hydroxypyrazole 4-methylthiosemicarbazone.
• Authors of publication: Guo, Jixi; Liu, Lang; Liu, Guangfei; Jia, Dianzeng; Xie, Xiaolin
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 3989 - 3992
• a: 12.4189 ± 0.0003 Å
• b: 14.1141 ± 0.0004 Å
• c: 13.3855 ± 0.0005 Å
• α: 90°
• β: 108.808 ± 0.001°
• γ: 90°
• Cell volume: 2220.95 ± 0.12 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: 0.0419
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No