Information card for entry 2239832

Structure parameters

• Common name: 1-(4-Formylbenzylidene)-4-methylthiosemicarbazone
• Chemical name: 1-[(4-formylbenzylidene)amino]-3-methylthiourea
• Formula: C10 H11 N3 O S
• Calculated formula: C10 H11 N3 O S
• SMILES: S=C(NC)N/N=C/c1ccc(cc1)C=O
• Title of publication: Crystal structure of 1-(4-formylbenzylidene)-4-methylthiosemicarbazone
• Authors of publication: Pino-Cuevas, Arantxa; Carballo, Rosa; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o926
• a: 13.1231 ± 0.0003 Å
• b: 8.8559 ± 0.0002 Å
• c: 19.3702 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251.14 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes