Information card for entry 1551773

Structure parameters

• Formula: C18 H15 N O5
• Calculated formula: C18 H15 N O5
• SMILES: Oc1ccc(/C=C/c2cc[n+](C)cc2)cc1.OC1=C([O-])C(=O)C1=O
• Title of publication: Crystal Structure of 1-Methyl-4-[2-(4-hydroxyphenyl)ethenyl]pyridinium hydrogensquarate
• Authors of publication: IVANOVA, B. B.; KOLEV, T.; Mayer-FIGGE, H.; SHELDRICK, W. S.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 25
• a: 7.34 ± 0.0015 Å
• b: 9.44 ± 0.0019 Å
• c: 23 ± 0.005 Å
• α: 90°
• β: 94 ± 0.03°
• γ: 90°
• Cell volume: 1589.8 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.2298
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No