Information card for entry 2006814

Structure parameters

• Chemical name: 1-Aza-4-azoniabicyclo[2.2.2]octane Di(methanesulfonyl)amide
• Formula: C8 H19 N3 O4 S2
• Calculated formula: C8 H19 N3 O4 S2
• SMILES: [N-](S(=O)(=O)C)S(=O)(=O)C.N12CC[NH+](CC1)CC2
• Title of publication: Polysulfonylamines. XCII. 1-Aza-4-azoniabicyclo[2.2.2]octane Di(methanesulfonyl)amidate
• Authors of publication: Henschel, Dagmar; Moers, Oliver; Blaschette, Armand; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1877 - 1879
• a: 5.3498 ± 0.0011 Å
• b: 19.754 ± 0.003 Å
• c: 11.665 ± 0.002 Å
• α: 90°
• β: 93.97 ± 0.02°
• γ: 90°
• Cell volume: 1229.8 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.066
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.103
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No