Information card for entry 2213921

Structure parameters

• Chemical name: 1,4-Diazoniabicyclo[2.2.2]octane dinitrate
• Formula: C6 H14 N4 O6
• Calculated formula: C6 H14 N4 O6
• SMILES: C1C[NH+]2CC[NH+]1CC2.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: 1,4-Diazoniabicyclo[2.2.2]octane dinitrate
• Authors of publication: Knope, Karah E.; Cahill, Christopher L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2955 - o2955
• a: 11.4887 ± 0.0004 Å
• b: 6.8821 ± 0.0002 Å
• c: 12.6838 ± 0.0005 Å
• α: 90°
• β: 91.247 ± 0.005°
• γ: 90°
• Cell volume: 1002.62 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1023
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes