Information card for entry 2021918

Structure parameters

• Formula: C13 H12 N4 O6
• Calculated formula: C13 H12 N4 O6
• 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: 11.9565 ± 0.001 Å
• b: 5.7973 ± 0.0005 Å
• c: 20.2355 ± 0.0016 Å
• α: 90°
• β: 96.805 ± 0.001°
• γ: 90°
• Cell volume: 1392.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No