Information card for entry 2225952

Structure parameters

• Chemical name: 1-(2,3,4-Trihydroxybenzylidene)-4-ethylthiosemicarbazide
• Formula: C10 H13 N3 O3 S
• Calculated formula: C10 H13 N3 O3 S
• SMILES: S=C(N/N=C/c1c(O)c(O)c(O)cc1)NCC
• Title of publication: 1-(2,3,4-Trihydroxybenzylidene)-4-ethylthiosemicarbazide
• 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: 5
• Pages of publication: o1151
• a: 7.5668 ± 0.0005 Å
• b: 14.6754 ± 0.001 Å
• c: 10.87 ± 0.0007 Å
• α: 90°
• β: 104.711 ± 0.001°
• γ: 90°
• Cell volume: 1167.5 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes