Information card for entry 2228259

Structure parameters

• Chemical name: 1-(2-Hydroxybenzoyl)thiosemicarbazide hemihydrate
• Formula: C8 H10 N3 O2.5 S
• Calculated formula: C8 H9.5 N3 O2.5 S
• SMILES: NC(=S)NNC(=O)c1ccccc1O.O
• Title of publication: 1-(2-Hydroxybenzoyl)thiosemicarbazide hemihydrate
• Authors of publication: Song, Ming-zhi; Fan, Chuangang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3048
• a: 9.0718 ± 0.0011 Å
• b: 21.608 ± 0.002 Å
• c: 10.1035 ± 0.0013 Å
• α: 90°
• β: 90.173 ± 0.001°
• γ: 90°
• Cell volume: 1980.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes