Information card for entry 2226146

Structure parameters

• Chemical name: 4-Ethyl-1-(4-methylbenzylidene)thiosemicarbazide
• Formula: C11 H15 N3 S
• Calculated formula: C11 H15 N3 S
• SMILES: S=C(N/N=C/c1ccc(cc1)C)NCC
• Title of publication: 4-Ethyl-1-(4-methylbenzylidene)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: 6
• Pages of publication: o1399
• a: 8.5777 ± 0.0017 Å
• b: 13.62 ± 0.003 Å
• c: 10.364 ± 0.002 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 1210.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0699
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes