Information card for entry 2212756

Structure parameters

• Chemical name: (E)-O-Ethyl N-(4-chlorophenyl)thiocarbamate
• Formula: C9 H10 Cl N O S
• Calculated formula: C9 H10 Cl N O S
• SMILES: Clc1ccc(NC(=S)OCC)cc1
• Title of publication: (<i>E</i>)-<i>O</i>-Ethyl <i>N</i>-(4-chlorophenyl)thiocarbamate
• Authors of publication: Primjira P. Tadbuppa; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1779 - o1780
• a: 8.7544 ± 0.0012 Å
• b: 4.5159 ± 0.0006 Å
• c: 25.794 ± 0.004 Å
• α: 90°
• β: 96.402 ± 0.003°
• γ: 90°
• Cell volume: 1013.4 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes