Information card for entry 2203987

Structure parameters

• Common name: 4-methoxypyridinium-3-squarate
• Chemical name: 2-(4-methoxypyridinio)-3,4-dioxocyclobut-1-en-1-olate
• Formula: C10 H7 N O4
• Calculated formula: C10 H7 N O4
• SMILES: [n]1(ccc(OC)cc1)=C1C(=O)C(=O)C1=O
• Title of publication: 4-Methoxypyridinium betaine of squaric acid
• Authors of publication: T. Kolev; R. Wortmann; M. Spiteller; W. S. Sheldrick; H. Mayer-Figge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1449 - o1450
• a: 4.581 ± 0.0009 Å
• b: 11.744 ± 0.002 Å
• c: 16.594 ± 0.003 Å
• α: 90°
• β: 96.69 ± 0.03°
• γ: 90°
• Cell volume: 886.7 ± 0.3 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: 0.0785
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1073
• 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