Information card for entry 2004501

Structure parameters

• Chemical name: 3-furancarboxylic acid
• Formula: C5 H4 O3
• Calculated formula: C5 H4 O3
• SMILES: OC(=O)c1cocc1
• Title of publication: The Role of C—H···O Bonds in Stabilizing 3-Furancarboxylic Acid and its Complexes with Calcium and Strontium
• Authors of publication: Paluchowska, B.; Maurin, J. K.; Leciejewicz, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 342 - 347
• a: 5.189 ± 0.001 Å
• b: 5.886 ± 0.001 Å
• c: 16.223 ± 0.003 Å
• α: 90°
• β: 91.06 ± 0.03°
• γ: 90°
• Cell volume: 495.41 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 1.118
• Goodness-of-fit parameter for significantly intense reflections: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No