Information card for entry 2229077

Structure parameters

• Common name: [acridineH+][pydcH-] monohydrate
• Chemical name: Acridinium 6-carboxypyridine-2-carboxylate monohydrate
• Formula: C20 H16 N2 O5
• Calculated formula: C20 H16 N2 O5
• SMILES: [O-]C(=O)c1nc(ccc1)C(=O)O.O.[nH+]1c2ccccc2cc2ccccc12
• Title of publication: Acridinium 6-carboxypyridine-2-carboxylate monohydrate
• Authors of publication: Derikvand, Zohreh; Olmstead, Marilyn M.; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o416
• a: 7.4842 ± 0.0003 Å
• b: 8.685 ± 0.0003 Å
• c: 13.0305 ± 0.0004 Å
• α: 100.266 ± 0.003°
• β: 93.851 ± 0.002°
• γ: 97.766 ± 0.002°
• Cell volume: 822.16 ± 0.05 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes