Information card for entry 2016104

Structure parameters

• Chemical name: 4-(dimethylamino)benzaldehyde–6-phenyl-1,3,5-triazine-2,4-diamine (1/1)
• Formula: C18 H20 N6 O
• Calculated formula: C18 H20 N6 O
• SMILES: O=Cc1ccc(N(C)C)cc1.Nc1nc(N)nc(n1)c1ccccc1
• Title of publication: A 1:1 cocrystal of 4-(dimethylamino)benzaldehyde and 6-phenyl-1,3,5-triazine-2,4-diamine
• Authors of publication: Habibi, Mohammad Hossein; Zendehdel, Mahmoud; Barati, Kazem; Harrington, Ross W.; Clegg, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o474 - o476
• a: 15.848 ± 0.003 Å
• b: 10.689 ± 0.002 Å
• c: 20.078 ± 0.005 Å
• α: 90°
• β: 91.38 ± 0.011°
• γ: 90°
• Cell volume: 3400.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes