Information card for entry 7210217

Structure parameters

• Chemical name: 2,4-Diamino-6-phenyl-1,3,5-triazine+benzoic acid
• Formula: C16 H15 N5 O2
• Calculated formula: C16 H15 N5 O2
• SMILES: C(=O)(c1ccccc1)O.c1(N)nc(c2ccccc2)nc(N)n1
• 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: 9.821 ± 0.003 Å
• b: 7.135 ± 0.002 Å
• c: 12.126 ± 0.002 Å
• α: 90°
• β: 116.6 ± 0.02°
• γ: 90°
• Cell volume: 759.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.576
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No