Information card for entry 2015333

Structure parameters

• Common name: N-(4-chlorophenyl)-5-{[(4-chlorophenyl)amino]methyl}-6-methyl-2- phenylpyrimidin-4-amine
• Chemical name: N-(4-chlorophenyl)-5-{[(4-chlorophenyl)amino]methyl}-6-methyl-2- phenylpyrimidin-4-amine
• Formula: C24 H20 Cl2 N4
• Calculated formula: C24 H20 Cl2 N4
• SMILES: Clc1ccc(Nc2nc(nc(c2CNc2ccc(Cl)cc2)C)c2ccccc2)cc1
• Title of publication: Two polymorphic forms of <i>N</i>-(4-chlorophenyl)-5-[(4-chlorophenyl)aminomethyl]-6-methyl-2-phenylpyrimidin-4-amine
• Authors of publication: Cieplik, Jerzy; Pluta, Janusz; Bryndal, Iwona; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o259 - o261
• a: 15.332 ± 0.004 Å
• b: 7.993 ± 0.002 Å
• c: 17.235 ± 0.004 Å
• α: 90°
• β: 104.06 ± 0.03°
• γ: 90°
• Cell volume: 2048.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.079
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes