Information card for entry 2227550

Structure parameters

• Chemical name: 1-(4-Methoxybenzylidene)-4-methylthiosemicarbazide
• Formula: C10 H13 N3 O S
• Calculated formula: C10 H13 N3 O S
• SMILES: S=C(NN=Cc1ccc(OC)cc1)NC
• Title of publication: 1-(4-Methoxybenzylidene)-4-methylthiosemicarbazide
• Authors of publication: Li, Yu-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2728
• a: 13.397 ± 0.003 Å
• b: 9.1271 ± 0.0018 Å
• c: 18.799 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2298.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes