Information card for entry 2240523

Structure parameters

• Chemical name: 3-Methyl-1-{(<i>E</i>)-[(3-methylpyridin-2-yl)methylidene]amino}thiourea monohydrate
• Formula: C9 H14 N4 O S
• Calculated formula: C9 H14 N4 O S
• SMILES: S=C(N/N=C/c1ncccc1C)NC.O
• Title of publication: Crystal structure of 3-methylpyridine-2-carbaldehyde 4-methylthiosemicarbazone monohydrate
• Authors of publication: Mokhtaruddin, Nur Shuhada Mohd; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o253 - o254
• a: 10.4493 ± 0.0003 Å
• b: 13.6989 ± 0.0003 Å
• c: 8.0235 ± 0.0003 Å
• α: 90°
• β: 102.816 ± 0.003°
• γ: 90°
• Cell volume: 1119.9 ± 0.06 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: 0.035
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes