Information card for entry 2022769

Structure parameters

• Chemical name: 5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3<i>H</i>)-one
• Formula: C3 H F3 N2 O S
• Calculated formula: C3 H F3 N2 O S
• Title of publication: Synthesis and crystal structure studies of 5-(tri-fluoro-meth-yl)-1,3,4-thia-diazol-2(3<i>H</i>)-one at 180 K.
• Authors of publication: Geetha, Doreswamy; Mohan Kumar, Thaluru M.; Anil Kumar, Haleyur G.; Shreenivas, Mellekatte T.; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 6
• Pages of publication: 557 - 561
• a: 10.8996 ± 0.0007 Å
• b: 13.97 ± 0.0008 Å
• c: 14.1351 ± 0.0009 Å
• α: 63.253 ± 0.002°
• β: 71.16 ± 0.002°
• γ: 67.954 ± 0.002°
• Cell volume: 1750.38 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes