Information card for entry 2221783

Structure parameters

• Chemical name: Acridinium 3,5-dicarboxybenzoate monohydrate
• Formula: C22 H17 N O7
• Calculated formula: C22 H17 N O7
• SMILES: O=C([O-])c1cc(cc(c1)C(=O)O)C(=O)O.O.[nH+]1c2ccccc2cc2ccccc12
• Title of publication: Acridinium 3,5-dicarboxybenzoate monohydrate
• Authors of publication: Derikvand, Zohreh; Aghabozorg, Hossein; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1173
• a: 6.8554 ± 0.0004 Å
• b: 9.693 ± 0.0006 Å
• c: 14.8916 ± 0.001 Å
• α: 103.687 ± 0.001°
• β: 101.424 ± 0.001°
• γ: 103.31 ± 0.001°
• Cell volume: 901.62 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes