Information card for entry 4513107

Structure parameters

• Chemical name: 1,2-di(pyridine-4-yl)diazene caynuric acid
• Formula: C13 H11 N7 O3
• Calculated formula: C13 H11 N7 O3
• SMILES: c1cnccc1/N=N/c1ccncc1.C1(=O)NC(=O)NC(=O)N1
• Title of publication: Equivalence of Ethylene and Azo-Bridges in the Modular Design of Molecular Complexes: Role of Weak Interactions
• Authors of publication: Ravat, Prince; SeethaLekshmi, Sunil; Biswas, Sharmita Nandy; Nandy, Purnendu; Varughese, Sunil
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2389
• a: 4.6825 ± 0.0011 Å
• b: 6.799 ± 0.0015 Å
• c: 23.173 ± 0.005 Å
• α: 90°
• β: 101.429 ± 0.006°
• γ: 90°
• Cell volume: 723.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.2761
• Weighted residual factors for all reflections included in the refinement: 0.2973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.507
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No