Information card for entry 2004629

Structure parameters

• Chemical name: 5-methyl-2-thiophene carboxylic-acid
• Formula: C6 H6 O2 S
• Calculated formula: C6 H6 O2 S
• SMILES: s1c(ccc1C)C(=O)O
• Title of publication: 5-Methyl-2-thiophenecarboxylic Acid
• Authors of publication: Rudiño-Piñera, E.; Panneerselvam, K.; Soriano-García, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 675 - 677
• a: 5.079 ± 0.001 Å
• b: 13.925 ± 0.003 Å
• c: 9.45 ± 0.002 Å
• α: 90°
• β: 93.3 ± 0.01°
• γ: 90°
• Cell volume: 667.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections: 0.1628
• Weighted residual factors for significantly intense reflections: 0.1016
• Goodness-of-fit parameter for all reflections: 1.242
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No