Information card for entry 2237912

Structure parameters

• Chemical name: 6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine‒4-methylbenzoic acid (1/1)
• Formula: C18 H19 N5 O2
• Calculated formula: C18 H19 N5 O2
• SMILES: Cc1ccc(cc1)C(=O)O.Cc1ccc(cc1)c1nc(N)nc(n1)N
• Title of publication: 6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine‒4-methylbenzoic acid (1/1)
• Authors of publication: Thanigaimani, Kaliyaperumal; Arshad, Suhana; Razak, Ibrahim Abdul; Makeshvaran, Duraisamy; Balasubramani, Kasthuri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o970
• a: 11.1271 ± 0.0003 Å
• b: 20.9492 ± 0.0006 Å
• c: 7.4189 ± 0.0002 Å
• α: 90°
• β: 101.321 ± 0.002°
• γ: 90°
• Cell volume: 1695.73 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes