Information card for entry 2013967

Structure parameters

• Chemical name: benzene-1,4-dicarboxylic acid N,N-dimethylformamide disolvate
• Formula: C14 H20 N2 O6
• Calculated formula: C14 H20 N2 O6
• SMILES: OC(=O)c1ccc(cc1)C(=O)O.O=CN(C)C.O=CN(C)C
• Title of publication: Hydrogen-bonding adducts of benzenepolycarboxylic acids with <i>N</i>,<i>N</i>-dimethylformamide: benzene-1,4-dicarboxylic acid <i>N</i>,<i>N</i>-dimethylformamide disolvate, benzene-1,2,4,5-tetracarboxylic acid <i>N</i>,<i>N</i>-dimethylformamide tetrasolvate and benzene-1,2,3-tricarboxylic acid <i>N</i>,<i>N</i>-dimethylformamide disolvate monohydrate
• Authors of publication: Dale, Sophie H.; Elsegood, Mark R.J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o444 - o448
• a: 19.663 ± 0.004 Å
• b: 7.5404 ± 0.0013 Å
• c: 21.929 ± 0.004 Å
• α: 90°
• β: 104.661 ± 0.003°
• γ: 90°
• Cell volume: 3145.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes