Information card for entry 7210214

Structure parameters

• Chemical name: 2,4-Diamino-6-phenyl-1,3,5-triazine+1,4-Phenylenediacetic acid
• Formula: C28 H28 N10 O4
• Calculated formula: C28 H28 N10 O4
• SMILES: c1cc(ccc1CC(=O)O)CC(=O)O.c1(nc(c2ccccc2)nc(N)n1)N.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: 12.405 ± 0.004 Å
• b: 6.948 ± 0.002 Å
• c: 31.402 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2706.5 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No