Information card for entry 2203870

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octanium 3,5-dinitrobenzoate hydrate (1/2/1)
• Formula: C20 H22 N6 O13
• Calculated formula: C20 H22 N6 O13
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(c1)C(=O)[O-].O=N(=O)c1cc(N(=O)=O)cc(c1)C(=O)[O-].[NH+]12CC[NH+](CC1)CC2.O
• Title of publication: 1,4-Diazabicyclo[2.2.2]octanium bis(3,5-dinitrobenzoate) monohydrate
• Authors of publication: Suchada Chantrapromma; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1250 - o1252
• a: 11.6505 ± 0.0005 Å
• b: 10.4942 ± 0.0005 Å
• c: 19.4752 ± 0.0009 Å
• α: 90°
• β: 104.799 ± 0.001°
• γ: 90°
• Cell volume: 2302.1 ± 0.18 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes