Information card for entry 7210215

Structure parameters

• Chemical name: 2,4-Diamino-6-phenyl-1,3,5-triazine+Isophthalic Acid
• Formula: C17 H15 N5 O4
• Calculated formula: C17 H15 N5 O4
• SMILES: C(=O)(c1cc(ccc1)C(=O)O)O.c1(nc(c2ccccc2)nc(N)n1)N
• Title of publication: Influence of molecular shape on the design and synthesis of supramolecular assemblies
• Authors of publication: Delori, Amit; Suresh, Eringathodi; Pedireddi, V. R.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 4811
• a: 8.504 ± 0.006 Å
• b: 10.199 ± 0.007 Å
• c: 10.258 ± 0.007 Å
• α: 108.53 ± 0.01°
• β: 91.79 ± 0.01°
• γ: 92.96 ± 0.01°
• Cell volume: 841.4 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1127
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No