Information card for entry 2239857

Structure parameters

• Chemical name: 1-(4-Formylbenzylidene)thiosemicarbazone
• Formula: C9 H9 N3 O S
• Calculated formula: C9 H9 N3 O S
• SMILES: N(=C\c1ccc(cc1)C=O)/NC(=S)N
• Title of publication: Crystal structure of 1-(4-formylbenzylidene)thiosemicarbazone
• Authors of publication: Carballo, Rosa; Pino-Cuevas, Arantxa; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o970
• a: 12.3888 ± 0.0009 Å
• b: 11.7972 ± 0.0008 Å
• c: 14.9428 ± 0.0011 Å
• α: 90°
• β: 110.286 ± 0.001°
• γ: 90°
• Cell volume: 2048.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes