Information card for entry 2241867

Structure parameters

• Chemical name: Dimethylammonium 2,4,5-tricarboxybenzoate
• Formula: C12 H13 N O8
• Calculated formula: C12 H13 N O8
• SMILES: OC(=O)c1c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O.[NH2+](C)C
• Title of publication: Dimethylammonium 2,4,5-tricarboxybenzoate: an example of the decarbonylation of <i>N</i>,<i>N</i>-dimethylformamide in the presence of a metal and a benzenepolycarboxylic acid. Is zirconium(IV) the <i>Tsotsi</i>?
• Authors of publication: Hulushe, S. T.; Hosten, E. C.; Watkins, G. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1521 - 1525
• a: 9.6621 ± 0.0005 Å
• b: 9.6621 ± 0.0005 Å
• c: 27.894 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2604.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes