Information card for entry 2240522

Structure parameters

• Chemical name: 8-Hydroxyquinolinium 3-nitrophthalate monohydrate
• Formula: C17 H14 N2 O8
• Calculated formula: C17 H14 N2 O8
• SMILES: c1(c(cccc1N(=O)=O)C(=O)O)C(=O)[O-].c12ccc[nH+]c1c(ccc2)O.O
• Title of publication: Crystal structure of 8-hydroxyquinolinium 3-nitrophthalate monohydrate
• Authors of publication: Divya Bharathi, M.; Ahila, G.; Mohana, J.; Chakkaravarthi, G.; Anbalagan, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o261 - o262
• a: 14.4283 ± 0.0005 Å
• b: 13.8196 ± 0.0005 Å
• c: 8.0483 ± 0.0003 Å
• α: 90°
• β: 101.441 ± 0.002°
• γ: 90°
• Cell volume: 1572.89 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1208
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes