Information card for entry 2237684

Structure parameters

• Chemical name: Cyclohexane-1,4-dicarboxylic acid‒pyridinium-4-olate (1/1)
• Formula: C13 H17 N O5
• Calculated formula: C13 H17 N O5
• SMILES: OC(=O)C1CCC(CC1)C(=O)O.[nH]1ccc(=O)cc1
• Title of publication: Cyclohexane-1,4-dicarboxylic acid‒pyridinium-4-olate (1/1)
• Authors of publication: Cruz-Enríquez, Adriana; Peinado-Guevara, Hector J.; Reyes-Marquez, Viviana; Höpfl, Herbert; Campos-Gaxiola, José J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o591
• a: 11.749 ± 0.002 Å
• b: 11.618 ± 0.002 Å
• c: 10.801 ± 0.0019 Å
• α: 90°
• β: 115.383 ± 0.002°
• γ: 90°
• Cell volume: 1332 ± 0.4 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: 0.075
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes