Information card for entry 2227791

Structure parameters

• Chemical name: 1-(3,4-Dimethylbenzylidene)-4-ethylthiosemicarbazide
• Formula: C12 H17 N3 S
• Calculated formula: C12 H17 N3 S
• SMILES: S=C(N/N=C/c1ccc(c(c1)C)C)NCC
• Title of publication: 1-(3,4-Dimethylbenzylidene)-4-ethylthiosemicarbazide
• Authors of publication: Li, Yu-Feng; Meng, Fan-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2685
• a: 8.6659 ± 0.0017 Å
• b: 15.207 ± 0.003 Å
• c: 9.993 ± 0.002 Å
• α: 90°
• β: 93.47 ± 0.03°
• γ: 90°
• Cell volume: 1314.5 ± 0.5 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: 0.0737
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes