Information card for entry 2203709

Structure parameters

• Common name: not relevant
• Chemical name: 4-phenylpyridinium hydrogensquarate
• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: C1(=O)C(=O)C(O)=C1[O-].[nH+]1ccc(cc1)c1ccccc1
• Title of publication: 4-Phenylpyridinium hydrogensquarate
• Authors of publication: T. Kolev; R. Wortmann; M. Spiteller; W.S. Sheldrick; M. Heller
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o956 - o957
• a: 11.781 ± 0.003 Å
• b: 8.994 ± 0.002 Å
• c: 12.988 ± 0.003 Å
• α: 90°
• β: 113.91 ± 0.02°
• γ: 90°
• Cell volume: 1258.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes