Information card for entry 2013969

Structure parameters

• Chemical name: benzene-1,2,3-tricarboxylic acid N,N-dimethylformamide disolvate monohydrate
• Formula: C15 H22 N2 O9
• Calculated formula: C15 H22 N2 O9
• SMILES: c1(c(c(ccc1)C(=O)O)C(=O)O)C(=O)O.C(=O)N(C)C.C(=O)N(C)C.O
• 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: 13.8441 ± 0.0015 Å
• b: 19.745 ± 0.002 Å
• c: 6.6606 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1820.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes