Information card for entry 7241488

Structure parameters

• Formula: C9 H10 F N O S
• Calculated formula: C9 H10 F N O S
• Title of publication: Investigating the solid-state assembly of pharmaceutically-relevant N,N-dimethyl-O-thiocarbamates in the absence of labile hydrogen bonds
• Authors of publication: Tan, Davin; Ng, Zi Xuan; Ganguly, Rakesh; Li, Yongxin; Soo, Han Sen; Mohamed, Sharmarke; García, Felipe
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.3327 ± 0.0006 Å
• b: 10.8014 ± 0.0009 Å
• c: 12.9437 ± 0.0011 Å
• α: 88.123 ± 0.003°
• β: 86.737 ± 0.003°
• γ: 76.071 ± 0.003°
• Cell volume: 993.23 ± 0.14 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No