Information card for entry 2215480

Structure parameters

• Chemical name: Tetraammonium benzene-1,2,4,5-tetracarboxylate dihydrate
• Formula: C10 H22 N4 O10
• Calculated formula: C10 H22 N4 O10
• SMILES: C(=O)(c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-])[O-].[NH4+].[NH4+].O.[NH4+].[NH4+].O
• Title of publication: Tetraammonium benzene-1,2,4,5-tetracarboxylate dihydrate
• Authors of publication: Dutkiewicz, Grzegorz; Borowiak, Teresa; Pietraszkiewicz, Marek; Pietraszkiewicz, Oksana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4101
• a: 11.6054 ± 0.001 Å
• b: 6.7122 ± 0.0006 Å
• c: 10.5718 ± 0.0008 Å
• α: 90°
• β: 102.821 ± 0.007°
• γ: 90°
• Cell volume: 802.99 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes