Information card for entry 2239745

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octan-1-ium 4-nitrobenzoate dihydrate
• Formula: C13 H21 N3 O6
• Calculated formula: C13 H21 N3 O6
• SMILES: O=C([O-])c1ccc(N(=O)=O)cc1.[NH+]12CCN(CC1)CC2.O.O
• 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: 6.5982 ± 0.0001 Å
• b: 6.6074 ± 0.0001 Å
• c: 34.4574 ± 0.0006 Å
• α: 90°
• β: 94.809 ± 0.001°
• γ: 90°
• Cell volume: 1496.95 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.04
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes