Information card for entry 2230148

Structure parameters

• Chemical name: 7-(4-Fluorobenzylamino)-2-phenyl-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-5- amine methanol disolvate
• Formula: C19 H22 F N7 O2
• Calculated formula: C19 H22 F N7 O2
• SMILES: Fc1ccc(CNc2n3nc(nc3nc(n2)N)c2ccccc2)cc1.OC.CO
• Title of publication: 7-(4-Fluorobenzylamino)-2-phenyl-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-5-amine methanol disolvate
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Koh, Lip Lin; Dolzhenko, Anna V.; Chui, Wai Keung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1183 - o1184
• a: 27.516 ± 0.003 Å
• b: 7.0091 ± 0.0008 Å
• c: 20.778 ± 0.003 Å
• α: 90°
• β: 104.38 ± 0.003°
• γ: 90°
• Cell volume: 3881.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes