Information card for entry 2217311

Structure parameters

• Chemical name: Bis(tetramethylamonium) bis(2,4,5-carboxybenzoate)‒benzene-1,2,4,5-tetracarboxylic acid solvate (1/1)
• Formula: C38 H40 N2 O24
• Calculated formula: C38 H40 N2 O24
• SMILES: c1(c(C(=O)O)cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O.[N+](C)(C)(C)C.O=C(c1cc(c(C(=O)O)cc1C(=O)O)C(=O)O)O.c1(c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O)C(=O)O.[N+](C)(C)(C)C
• Title of publication: Bis(tetramethylamonium) bis(2,4,5-carboxybenzoate)‒benzene-1,2,4,5-tetracarboxylic acid (1/1)
• Authors of publication: Cunha-Silva, Luís; Girginova, Penka I.; Trindade, Tito; Rocha, João; Klinowski, Jacek; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o69 - o70
• a: 9.4282 ± 0.0004 Å
• b: 18.7286 ± 0.0008 Å
• c: 11.3175 ± 0.0005 Å
• α: 90°
• β: 107.053 ± 0.002°
• γ: 90°
• Cell volume: 1910.55 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes