Information card for entry 2013602

Structure parameters

• Chemical name: O-(2-tert-butyl-6-dimethylcarbonothioyl-4-methyl-phenyl) dimethylthiocarbamoate dichloromethane solvate.
• Formula: C18 H28 Cl2 N2 O S2
• Calculated formula: C18 H28 Cl2 N2 O S2
• Title of publication: <i>O</i>-(2-<i>tert</i>-Butyl-6-dimethylthiocarbamoyl-4-methylphenyl) <i>N</i>,<i>N</i>-dimethylthiocarbamate dichloromethane solvate
• Authors of publication: Castillo, Ivan; Flores-Figueroa, Aarón; Hernández-Ortega, Simón
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o577 - o579
• a: 9.5032 ± 0.0005 Å
• b: 21.4599 ± 0.001 Å
• c: 11.7601 ± 0.0007 Å
• α: 90°
• β: 113.791 ± 0.001°
• γ: 90°
• Cell volume: 2194.5 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes