Information card for entry 2017436

Structure parameters

• Chemical name: Pyridinium 2-carboxylato-1-benzofuran-3-carboxylic acid
• Formula: C15 H11 N O5
• Calculated formula: C15 H11 N O5
• SMILES: o1c(c(c2ccccc12)C(=O)O)C(=O)[O-].[nH+]1ccccc1
• Title of publication: Hydrogen bonding and π‒π interactions in 1-benzofuran-2,3-dicarboxylic acid and its 1:1 cocrystals with pyridine, phenazine and 1,4-phenylenediamine
• Authors of publication: Titi, Hatem M.; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o639 - o644
• a: 3.7576 ± 0.0001 Å
• b: 18.3933 ± 0.0006 Å
• c: 17.9788 ± 0.0007 Å
• α: 90°
• β: 93.5522 ± 0.0011°
• γ: 90°
• Cell volume: 1240.21 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.1111
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes