Information card for entry 2236387

Structure parameters

• Chemical name: 5-[(4-Fluoroanilino)methyl]-6-methyl-<i>N</i>-(4-methylphenyl)-2-phenylpyrimidin-4-amine
• Formula: C25 H23 F N4
• Calculated formula: C25 H23 F N4
• SMILES: n1c(c2ccccc2)nc(Nc2ccc(C)cc2)c(CNc2ccc(F)cc2)c1C
• Title of publication: 5-[(4-Fluoroanilino)methyl]-6-methyl-<i>N</i>-(4-methylphenyl)-2-phenylpyrimidin-4-amine
• Authors of publication: Cieplik, Jerzy; Stolarczyk, Marcin; Bryndal, Iwona; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2922
• a: 8.306 ± 0.004 Å
• b: 10.07 ± 0.004 Å
• c: 12.234 ± 0.005 Å
• α: 88.78 ± 0.04°
• β: 89.12 ± 0.04°
• γ: 82.75 ± 0.05°
• Cell volume: 1014.8 ± 0.8 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes