Information card for entry 2210690

Structure parameters

• Chemical name: 1-(4-Hydroxybenzylidene)-4-phenylthiosemicarbazide
• Formula: C14 H13 N3 O S
• Calculated formula: C14 H13 N3 O S
• SMILES: S=C(Nc1ccccc1)N/N=C/c1ccc(O)cc1
• Title of publication: 1-(4-Hydroxybenzylidene)-4-phenylthiosemicarbazide
• Authors of publication: Fang-Fang Jian; Ying Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4563 - o4564
• a: 10.323 ± 0.002 Å
• b: 12.697 ± 0.003 Å
• c: 10.597 ± 0.002 Å
• α: 90°
• β: 95.57 ± 0.03°
• γ: 90°
• Cell volume: 1382.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes