Information card for entry 2219969

Structure parameters

• Chemical name: (<i>E</i>)-3,4-Dihydroxybenzaldehyde 4-methylthiosemicarbazone
• Formula: C9 H11 N3 O2 S
• Calculated formula: C9 H11 N3 O2 S
• SMILES: c1(cc(O)c(O)cc1)/C=N/NC(=S)NC
• Title of publication: (<i>E</i>)-3,4-Dihydroxybenzaldehyde 4-methylthiosemicarbazone
• Authors of publication: Farina, Yang; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2184 - o2185
• a: 6.8502 ± 0.0009 Å
• b: 14.911 ± 0.002 Å
• c: 10.6299 ± 0.0013 Å
• α: 90°
• β: 107.894 ± 0.006°
• γ: 90°
• Cell volume: 1033.3 ± 0.2 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes