Information card for entry 8105310

Structure parameters

• Common name: N-((R)-methyl(oxo)((S)-1-(6-(trifluoromethyl)pyridin-3-yl)ethyl)- <i>\V</i>^6^-sulfanylidene)cyanamide
• Formula: C10 H10 F3 N3 O S
• Calculated formula: C10 H10 F3 N3 O S
• Title of publication: Crystal structure of N-(methyl(oxo)(1-(6-(trifluoromethyl)pyridin-3-yl)ethyl)-λ6-sulfanylidene)cyanamide, C10H10F3N3OS
• Authors of publication: Ning, Xu; Shi, Yun-Lian; Shi, Xu-Gen; Yang, Wen-Li; Peng, Da-Yong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 861 - 862
• a: 18.555 ± 0.01 Å
• b: 6.785 ± 0.004 Å
• c: 10.139 ± 0.005 Å
• α: 90°
• β: 105.86°
• γ: 90°
• Cell volume: 1227.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No