Information card for entry 2017549

Structure parameters

• Chemical name: <i>O</i>,<i>S</i>-diethyl (4-chlorobenzoyl)imidothiocarbonate
• Formula: C12 H14 Cl N O2 S
• Calculated formula: C12 H14 Cl N O2 S
• SMILES: C(=O)(/N=C(\SCC)OCC)c1ccc(Cl)cc1
• Title of publication: Hydrogen-bonding patterns in two aroylthiocarbamates and two aroylimidothiocarbonates
• Authors of publication: Insuasty, Henry; Castro, Edison; Sánchez, Edison; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o141 - o146
• a: 7.8028 ± 0.0014 Å
• b: 9.48 ± 0.002 Å
• c: 9.86 ± 0.002 Å
• α: 69.545 ± 0.013°
• β: 75.683 ± 0.014°
• γ: 69.548 ± 0.015°
• Cell volume: 633.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes