Information card for entry 2226485

Structure parameters

• Chemical name: 4-Ethyl-1-(4-methoxybenzylidene)thiosemicarbazide
• Formula: C11 H15 N3 O S
• Calculated formula: C11 H15 N3 O S
• SMILES: S=C(N/N=C/c1ccc(OC)cc1)NCC
• Title of publication: 4-Ethyl-1-(4-methoxybenzylidene)thiosemicarbazide
• Authors of publication: Li, Yu-Feng; Jian, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1714
• a: 13.066 ± 0.003 Å
• b: 10.128 ± 0.002 Å
• c: 19.224 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2544 ± 0.9 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: 0.0617
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes