Information card for entry 2216160

Structure parameters

• Chemical name: Tetrakis(tert-butylammonium) benzene-1,2,4,5-tetracarboxylate octahydrate
• Formula: C26 H66 N4 O16
• Calculated formula: C26 H66 N4 O16
• SMILES: [NH3+]C(C)(C)C.O=C([O-])c1c(cc(c(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.O.O.C(C)(C)([NH3+])C.[NH3+]C(C)(C)C.O.O.O.O.C(C)(C)(C)[NH3+]
• Title of publication: Tetrakis(<i>tert</i>-butylammonium) benzene-1,2,4,5-tetracarboxylate octahydrate
• Authors of publication: Ejsmont, Krzysztof; Zaleski Jacek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4315 - o4315
• a: 10.2536 ± 0.0013 Å
• b: 10.6867 ± 0.0014 Å
• c: 18.213 ± 0.002 Å
• α: 90°
• β: 100.612 ± 0.011°
• γ: 90°
• Cell volume: 1961.6 ± 0.4 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.0514
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes