Information card for entry 2226252

Structure parameters

• Chemical name: 1-(2,3,4-Trihydroxybenzylidene)thiosemicarbazide
• Formula: C8 H9 N3 O3 S
• Calculated formula: C8 H9 N3 O3 S
• SMILES: NC(=S)N/N=C/c1ccc(c(c1O)O)O
• Title of publication: 1-(2,3,4-Trihydroxybenzylidene)thiosemicarbazide
• Authors of publication: Shawish, Hana Bashir; Maah, M. Jamil; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1278
• a: 10.3121 ± 0.001 Å
• b: 11.8797 ± 0.0012 Å
• c: 12.4037 ± 0.0012 Å
• α: 68.969 ± 0.001°
• β: 87.487 ± 0.001°
• γ: 77.161 ± 0.001°
• Cell volume: 1381.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes