Information card for entry 1519794

Structure parameters

• Formula: C5 H4 O3
• Calculated formula: C5 H4 O3
• SMILES: C(=O)(c1cocc1)O
• Title of publication: 3-Furoic acid - C5H4O3
• Authors of publication: Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 377
• a: 5.1078 ± 0.0004 Å
• b: 5.8535 ± 0.0005 Å
• c: 16.0142 ± 0.0014 Å
• α: 90°
• β: 90.624 ± 0.005°
• γ: 90°
• Cell volume: 478.77 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No