Information card for entry 2228102

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,4,6-Trihydroxybenzylidene)-4-ethylthiosemicarbazide dihydrate
• Formula: C10 H17 N3 O5 S
• Calculated formula: C10 H17 N3 O5 S
• SMILES: S=C(N/N=C/c1c(O)cc(O)cc1O)NCC.O.O
• Title of publication: (<i>E</i>)-1-(2,4,6-Trihydroxybenzylidene)-4-ethylthiosemicarbazide dihydrate
• Authors of publication: Shawish, Hana Bashir; Tan, Kong Wai; Maah, M. Jamil; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2230
• a: 4.6645 ± 0.0004 Å
• b: 10.4006 ± 0.0009 Å
• c: 13.5381 ± 0.0011 Å
• α: 90°
• β: 98.674 ± 0.001°
• γ: 90°
• Cell volume: 649.27 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes