Information card for entry 2231109

Structure parameters

• Chemical name: 4-Methyl-1-[4-(methylsulfanyl)benzylidene]thiosemicarbazide
• Formula: C10 H13 N3 S2
• Calculated formula: C10 H13 N3 S2
• SMILES: S=C(N/N=C/c1ccc(SC)cc1)NC
• Title of publication: 4-Methyl-1-[4-(methylsulfanyl)benzylidene]thiosemicarbazide
• Authors of publication: Mu, Xiao-Gang; Wang, Xuan-Jun; Yang, Jing-Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2069
• a: 14.123 ± 0.003 Å
• b: 7.7789 ± 0.0016 Å
• c: 21.384 ± 0.004 Å
• α: 90°
• β: 96.31 ± 0.03°
• γ: 90°
• Cell volume: 2335 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.346
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes