Information card for entry 2021192

Structure parameters

• Chemical name: Furan-2,5-dicarboxylic acid dimethylformamide disolvate
• Formula: C12 H18 N2 O7
• Calculated formula: C12 H18 N2 O7
• SMILES: o1c(ccc1C(=O)O)C(=O)O.O=CN(C)C.O=CN(C)C
• 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: 7.5583 ± 0.0007 Å
• b: 12.7016 ± 0.0011 Å
• c: 15.7903 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1515.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0665
• 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