Information card for entry 2202754

Structure parameters

• Chemical name: 4,4-Dimethyl-3-oxo-1-(1,2,4-triazol-1-yl)pentan-2-yl N,N-dimethyldithiocarbamate
• Formula: C12 H20 N4 O S2
• Calculated formula: C12 H20 N4 O S2
• SMILES: S(C(=S)N(C)C)C(C(=O)C(C)(C)C)Cn1ncnc1
• Title of publication: 4,4-Dimethyl-3-oxo-1-(1,2,4-triazol-1-yl)pentan-2-yl <i>N,N</i>-dimethyldithiocarbamate
• Authors of publication: Fangfang Jian; Hailian Xiao; Liangzhong Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1754 - o1756
• a: 12.315 ± 0.003 Å
• b: 12.057 ± 0.002 Å
• c: 12.532 ± 0.003 Å
• α: 90 ± 0.03°
• β: 118.55 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 1634.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0908
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No