Information card for entry 2207816

Structure parameters

• Chemical name: N-(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)-N-methyl-N'-(2,3,4- trifluorophenyl)urea
• Formula: C13 H12 F3 N5 O2
• Calculated formula: C13 H12 F3 N5 O2
• SMILES: c1(c(c(ccc1NC(=O)N(c1nc(C)nc(n1)OC)C)F)F)F
• Title of publication: <i>N</i>-(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)-<i>N</i>-methyl-N'-(2,3,4-trifluorophenyl)urea
• Authors of publication: Sheng-Chun Chen; Ming-Yang He; Hong-jun Zhu; Qun Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o221 - o222
• a: 4.4215 ± 0.0009 Å
• b: 17.836 ± 0.004 Å
• c: 18.337 ± 0.004 Å
• α: 90°
• β: 91.55 ± 0.03°
• γ: 90°
• Cell volume: 1445.6 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes