Information card for entry 8107433

Structure parameters

• Formula: C14 H11 F3 N6 O3
• Calculated formula: C14 H11 F3 N6 O3
• Title of publication: The crystal structure of 1-((1-methyl-1H-1,2,4-triazol-3-yl) methyl)-3-(2,4,5-trifluorobenzyl)-1,3,5-triazinane-2,4,6-trione, C14H11F3N6O3
• Authors of publication: Du, Yi-Jing; Sun, Hong-Shun; Wang, Jian-Qiang; Xu, Jia-Ying
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 339 - 340
• a: 8.0862 ± 0.0001 Å
• b: 15.473 ± 0.0002 Å
• c: 23.5892 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2951.43 ± 0.06 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No