Information card for entry 7210213

Structure parameters

• Chemical name: 2,4-Diamino-6-phenyl-1,3,5-triazine+1,3-Phenylenediacetic acid
• Formula: C28 H28 N10 O4
• Calculated formula: C28 H28 N10 O4
• SMILES: c1(N)nc(nc(c2ccccc2)n1)N.O=C(O)Cc1cccc(c1)CC(=O)O.c1(N)nc(N)nc(c2ccccc2)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: 31.5 ± 0.007 Å
• b: 12.412 ± 0.003 Å
• c: 7.016 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.1 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No