Information card for entry 2230540

Structure parameters

• Chemical name: 5-(Hydroxymethyl)furan-2-carboxylic acid
• Formula: C6 H6 O4
• Calculated formula: C6 H6 O4
• SMILES: OCc1oc(C(=O)O)cc1
• Title of publication: 5-(Hydroxymethyl)furan-2-carboxylic acid
• Authors of publication: Liu, Jun-Liang; Xu, Qing-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1548
• a: 10.838 ± 0.003 Å
• b: 7.2601 ± 0.0017 Å
• c: 15.526 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1221.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes