Information card for entry 7056722

Structure parameters

• Common name: PM3FBP-PTSC
• Chemical name: 1-phenyl-3-methyl-4-(3-fluorobenzal)-5-hydroxypyrazole 4-phenylthiosemicarbazone
• Formula: C24 H20 F N5 O S
• Calculated formula: C24 H20 F N5 O S
• SMILES: c1ccccc1N1C(=O)C(=C(C)N1)C(=N\NC(=S)Nc1ccccc1)/c1cc(ccc1)F
• Title of publication: Solid-state photochromic behavior of pyrazolone 4-phenylthiosemicarbazone
• Authors of publication: Che, Yuanyuan; Liu, Lang; Tang, Yakun; Qiao, Yuqian; Zhao, Xianmei; Gao, Shasha; Ding, Sheng; Jia, Dianzeng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2017
• a: 10.7 ± 0.002 Å
• b: 14.421 ± 0.003 Å
• c: 14.701 ± 0.003 Å
• α: 90°
• β: 101.754 ± 0.003°
• γ: 90°
• Cell volume: 2220.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No