Information card for entry 2238503

Structure parameters

• Chemical name: Benzene-1,2,4,5-tetracarboxylic acid bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione)
• Formula: C26 H26 N8 O12
• Calculated formula: C26 H26 N8 O12
• SMILES: OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O.Cn1cnc2c1C(=O)N(C)C(=O)N2C.Cn1cnc2c1C(=O)N(C)C(=O)N2C
• Title of publication: Benzene-1,2,4,5-tetracarboxylic acid bis(1,3,7-trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione)
• Authors of publication: Arman, Hadi D.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1443
• a: 7.457 ± 0.0015 Å
• b: 9.049 ± 0.0015 Å
• c: 11.782 ± 0.002 Å
• α: 68.8 ± 0.011°
• β: 81.124 ± 0.013°
• γ: 73.441 ± 0.009°
• Cell volume: 709.3 ± 0.2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes