Information card for entry 2021916

Structure parameters

• Formula: C26 H28 N4 O6
• Calculated formula: C26 H28 N4 O6
• SMILES: c1(c(cccc1)N)[NH3+].c1(ccc(cc1)O)C(=O)O.c1(c(cccc1)N)N.c1(ccc(cc1)O)C(=O)[O-]
• Title of publication: Supramolecular heterosynthon assemblies of ortho-phenylenediamine with substituted aromatic carboxylic acids
• Authors of publication: Mishra, Risha; Pallepogu, Raghavaiah
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 32
• a: 9.9374 ± 0.0005 Å
• b: 14.3212 ± 0.0006 Å
• c: 18.2929 ± 0.0011 Å
• α: 72.196 ± 0.004°
• β: 81.185 ± 0.005°
• γ: 82.068 ± 0.004°
• Cell volume: 2437.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No