Information card for entry 3500117

Structure parameters

• Chemical name: 3-Thiopheneacetic acid, 2-nitro-
• Formula: C6 H5 N O4 S
• Calculated formula: C6 H5 N O4 S
• SMILES: s1ccc(c1N(=O)=O)CC(=O)O
• Title of publication: 3-Thiopheneacetic acid, 2-nitro-
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2021
• a: 4.6733 ± 0.0011 Å
• b: 5.8249 ± 0.0005 Å
• c: 27.492 ± 0.004 Å
• α: 90°
• β: 92.949 ± 0.014°
• γ: 90°
• Cell volume: 747.4 ± 0.2 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 5
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes