Information card for entry 2014863

Structure parameters

• Common name: 3-benzoylpyridinium betaine of squaric acid
• Chemical name: 2-(3-Benzoyl-1-pyridinio)-3,4-dioxocyclobutenolate
• Formula: C16 H9 N O4
• Calculated formula: C16 H9 N O4
• SMILES: c1c(cccc1)C(=O)c1ccc[n](c1)=C1C(=O)C(=O)C1=O
• Title of publication: 2-(3-Benzoyl-1-pyridinio)-3,4-dioxocyclobutenolate
• Authors of publication: Tsonko Kolev; Denitsa Yancheva; Boris Shivachev; Rosica Petrova; Michael Spiteller
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o213 - o215
• a: 7.9319 ± 0.0011 Å
• b: 13.6577 ± 0.0014 Å
• c: 12.089 ± 0.0012 Å
• α: 90°
• β: 103.903 ± 0.012°
• γ: 90°
• Cell volume: 1271.3 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1423
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes