Information card for entry 2021915

Structure parameters

• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• 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: 4.7832 ± 0.0007 Å
• b: 11.6783 ± 0.0017 Å
• c: 21.859 ± 0.003 Å
• α: 90°
• β: 93.999 ± 0.002°
• γ: 90°
• Cell volume: 1218.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0583
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No