Information card for entry 2021193

Structure parameters

• Chemical name: Furan-2,5-dicarboxylic acid dimethyl sulfoxide monosolvate
• Formula: C8 H10 O6 S
• Calculated formula: C8 H10 O6 S
• SMILES: O=S(C)C.OC(=O)c1oc(cc1)C(=O)O
• Title of publication: Two furan-2,5-dicarboxylic acid solvates crystallized from dimethylformamide and dimethyl sulfoxide
• Authors of publication: Mao, Yimin; Zavalij, Peter Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 986 - 990
• a: 6.3129 ± 0.0008 Å
• b: 6.9099 ± 0.0009 Å
• c: 13.0901 ± 0.0017 Å
• α: 80.5164 ± 0.0017°
• β: 77.3664 ± 0.0017°
• γ: 63.826 ± 0.0016°
• Cell volume: 498.53 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes