Information card for entry 2104971

Structure parameters

• Chemical name: ethyl chlorothioformate
• Formula: C3 H5 Cl O S
• Calculated formula: C3 H5 Cl O S
• SMILES: S(C(=O)Cl)CC
• Title of publication: Conformational preference of chlorothioformate species: molecular structure of ethyl chlorothioformate, ClC(O)SCH~2~CH~3~, in the solid phase and NBO analysis
• Authors of publication: Rodríguez Pirani, Lucas; Erben, Mauricio F.; Boese, Roland; Pozzi, C. Gustavo; Fantoni, Adolfo C.; Della Védova, Carlos O.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: 350 - 356
• a: 9.4763 ± 0.0006 Å
• b: 5.8288 ± 0.0004 Å
• c: 11.0764 ± 0.0007 Å
• α: 90°
• β: 112.853 ± 0.001°
• γ: 90°
• Cell volume: 563.79 ± 0.06 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0194
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes