Information card for entry 2205425

Structure parameters

• Common name: 4-Phenylpyridinium betaine of squaric acid
• Chemical name: 4-phenylpyridinium-3-squarate
• Formula: C15 H9 N O3
• Calculated formula: C15 H9 N O3
• SMILES: n1(ccc(cc1)c1ccccc1)=C1C(=O)C(=O)C1=O
• Title of publication: 4-Phenylpyridinium betaine of squaric acid
• Authors of publication: Kolev, Tonsko; Wortmann, Rüdiger; Spiteller, Michael; Sheldrick, William Steven; Mayer-Figge, Heike
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1090 - o1092
• a: 12.852 ± 0.003 Å
• b: 12.924 ± 0.003 Å
• c: 7.236 ± 0.002 Å
• α: 90°
• β: 91.49 ± 0.02°
• γ: 90°
• Cell volume: 1201.5 ± 0.5 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: 0.0686
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes