Information card for entry 2209509

Structure parameters

• Chemical name: Tetrakis(methylammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
• Formula: C14 H30 N4 O10
• Calculated formula: C14 H30 N4 O10
• SMILES: C[NH3+].C[NH3+].c1(c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].O.C[NH3+].C[NH3+].O
• Title of publication: Tetrakis(methylammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
• Authors of publication: Ejsmont, Krzysztof; Zaleski, Jacek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2672 - o2674
• a: 7.9844 ± 0.0006 Å
• b: 8.1959 ± 0.0007 Å
• c: 9.1928 ± 0.0008 Å
• α: 115.958 ± 0.008°
• β: 96.233 ± 0.006°
• γ: 99.896 ± 0.007°
• Cell volume: 521.24 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes