Information card for entry 2022691

Structure parameters

• Chemical name: 3,5-Dicarboxyanilinium nitrate monohydrate
• Formula: C8 H10 N2 O8
• Calculated formula: C8 H10 N2 O8
• SMILES: [NH3+]c1cc(cc(C(=O)O)c1)C(=O)O.O.O=N(=O)[O-]
• Title of publication: A new (monohydrate) form of 3,5-dicarboxyanilinium nitrate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Boutebdja, Mehdi; Benarous, Nesrine; Boulkedid, Ahlem Linda; Lehleh, Asma; Beghidja, Adel
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 12
• a: 14.7026 ± 0.0004 Å
• b: 8.5449 ± 0.0002 Å
• c: 16.9929 ± 0.0004 Å
• α: 90°
• β: 92.8 ± 0.002°
• γ: 90°
• Cell volume: 2132.31 ± 0.09 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: 0.0667
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes