Information card for entry 2239746

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(4-nitrobenzoate)
• Formula: C20 H22 N4 O8
• Calculated formula: C20 H22 N4 O8
• SMILES: [O-]C(=O)c1ccc(N(=O)=O)cc1.O=C([O-])c1ccc(N(=O)=O)cc1.[NH+]12CC[NH+](CC1)CC2
• Title of publication: Crystal structures of 1,4-diazabicyclo[2.2.2]octan-1-ium 4-nitrobenzoate dihydrate and 1,4-diazabicyclo[2.2.2]octane-1,4-diium bis(4-nitrobenzoate): the influence of solvent upon the stoichiometry of the formed salt
• Authors of publication: Akhmad Aznan, Aina Mardia; Abdullah, Zanariah; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 31 - 35
• a: 9.1036 ± 0.0004 Å
• b: 9.5027 ± 0.0003 Å
• c: 12.0736 ± 0.0003 Å
• α: 73.982 ± 0.003°
• β: 83.624 ± 0.003°
• γ: 88.661 ± 0.003°
• Cell volume: 997.68 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes