Information card for entry 2016916

Structure parameters

• Chemical name: Dimethylammonium 3-carboxy-1-benzofuran-2-carboxylate
• Formula: C12 H13 N O5
• Calculated formula: C12 H13 N O5
• SMILES: o1c2ccccc2c(C(=O)O)c1C(=O)[O-].[NH2+](C)C
• Title of publication: Probing the supramolecular interaction synthons of 1-benzofuran-2,3-dicarboxylic acid in its monoanionic form
• Authors of publication: Koner, Rajesh; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m37 - m41
• a: 8.3381 ± 0.0004 Å
• b: 8.6806 ± 0.0003 Å
• c: 8.8521 ± 0.0005 Å
• α: 68.4693 ± 0.0017°
• β: 78.8197 ± 0.0017°
• γ: 81.035 ± 0.004°
• Cell volume: 582.17 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes