Information card for entry 2014230

Structure parameters

• Chemical name: S-Ethyl N-benzoyldithiocarbamate
• Formula: C10 H11 N O S2
• Calculated formula: C10 H11 N O S2
• SMILES: S=C(SCC)NC(=O)c1ccccc1
• Title of publication: <i>S</i>-Ethyl <i>N</i>-benzoyldithiocarbamate: two independent hydrogen-bonded <i>R</i>_<b>2</b>^<b>2</b>(8) dimers of different symmetry linked into chains by a C—H···π(arene) interaction
• Authors of publication: Low, John N.; Cobo, Justo; Insuasty, Henry; Estrada, Martin; Cortés, Edward; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o483 - o485
• a: 21.819 ± 0.0005 Å
• b: 8.4596 ± 0.0002 Å
• c: 23.1792 ± 0.0005 Å
• α: 90°
• β: 94.514 ± 0.0014°
• γ: 90°
• Cell volume: 4265.15 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0632
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes