Information card for entry 7216128

Structure parameters

• Formula: C8 H8 Cl N O S
• Calculated formula: C8 H8 Cl N O S
• SMILES: Clc1ccc(NC(=S)OC)cc1
• Title of publication: Prevalence of the thioamide {⋯H‒N‒CS}2 synthon—solid-state (X-ray crystallography), solution (NMR) and gas-phase (theoretical) structures of O-methyl-N-aryl-thiocarbamides
• Authors of publication: Ho, Soo Yei; Bettens, Ryan P. A.; Dakternieks, Dainis; Duthie, Andrew; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 113
• Pages of publication: 682
• a: 14.5243 ± 0.001 Å
• b: 7.7142 ± 0.0006 Å
• c: 17.276 ± 0.0012 Å
• α: 90°
• β: 110.56 ± 0.002°
• γ: 90°
• Cell volume: 1812.4 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No