Information card for entry 2210604

Structure parameters

• Common name: 1,4-Diazoniabicyclo[2.2.2]octanium 2,4-dinitrobenzoate
• Chemical name: 1,4-Diazoniabicyclo[2.2.2]octanium 2,4-dinitrobenzoate
• Formula: C13 H16 N4 O6
• Calculated formula: C13 H16 N4 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)ccc1C(=O)[O-].[NH+]12CCN(CC1)CC2
• Title of publication: 4-Aza-1-azoniabicyclo[2.2.2]octane 2,4-dinitrobenzoate
• Authors of publication: Mohd Mustaqim Rosli; Hoong-Kun Fun; Beck Sim Lee; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4575 - o4577
• a: 12.7934 ± 0.0002 Å
• b: 5.931 ± 0.0001 Å
• c: 18.4255 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1398.08 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes