Information card for entry 2014736

Structure parameters

• Chemical name: S-Ethyl N-(4-chlorobenzoyl)dithiocarbamate
• Formula: C10 H10 Cl N O S2
• Calculated formula: C10 H10 Cl N O S2
• SMILES: Clc1ccc(C(=O)NC(=S)SCC)cc1
• Title of publication: <i>S</i>-Ethyl <i>N</i>-(4-chlorobenzoyl)dithiocarbamate: sheets built from π-stacked hydrogen-bonded chains
• Authors of publication: Low, John N.; Cobo, Justo; Insuasty, Henry; Cortés, Edward; Insuaty, Braulio; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o7 - o9
• a: 14.402 ± 0.0007 Å
• b: 9.111 ± 0.0014 Å
• c: 9.704 ± 0.0013 Å
• α: 90°
• β: 108.484 ± 0.008°
• γ: 90°
• Cell volume: 1207.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1557
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes