Information card for entry 2222692

Structure parameters

• Chemical name: Benzene-1,4-dicarboxylic acid–<i>N</i>,<i>N</i>-dimethylacetamide (1/2)
• Formula: C16 H24 N2 O6
• Calculated formula: C16 H24 N2 O6
• SMILES: OC(=O)c1ccc(cc1)C(=O)O.CC(=O)N(C)C.CC(=O)N(C)C
• Title of publication: Benzene-1,4-dicarboxylic acid–<i>N</i>,<i>N</i>-dimethylacetamide (1/2)
• Authors of publication: Guo, Xia; Cheng, Youwei; Li, Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1794
• a: 10.191 ± 0.002 Å
• b: 8.5228 ± 0.0017 Å
• c: 10.719 ± 0.002 Å
• α: 90°
• β: 110.67 ± 0.03°
• γ: 90°
• Cell volume: 871.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes