Information card for entry 2237911

Structure parameters

• Chemical name: 6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine–benzoic acid (1/1)
• Formula: C17 H17 N5 O2
• Calculated formula: C17 H17 N5 O2
• SMILES: OC(=O)c1ccccc1.Cc1ccc(cc1)c1nc(N)nc(n1)N
• Title of publication: 6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine–benzoic acid (1/1)
• Authors of publication: Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Lavanya, Palanisamy; Balasubramani, Kasthuri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o968 - o969
• a: 7.4324 ± 0.0005 Å
• b: 10.9717 ± 0.0003 Å
• c: 11.2267 ± 0.0003 Å
• α: 117.202 ± 0.001°
• β: 101.645 ± 0.002°
• γ: 94.032 ± 0.002°
• Cell volume: 783.47 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.076
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes