Information card for entry 2021917

Structure parameters

• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• 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: 8.881 ± 0.002 Å
• b: 6.0754 ± 0.0016 Å
• c: 11.995 ± 0.003 Å
• α: 90°
• β: 91.021 ± 0.004°
• γ: 90°
• Cell volume: 647.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No