Information card for entry 2212969

Structure parameters

• Chemical name: 4-Aza-1-azoniabicyclo[2.2.2]octane dihydrogenarsenate monohydrate
• Formula: C6 H17 As N2 O5
• Calculated formula: C6 H17 As N2 O5
• SMILES: [As]([O-])(=O)(O)O.O.N12CC[NH+](CC1)CC2
• Title of publication: 4-Aza-1-azoniabicyclo[2.2.2]octane dihydrogenarsenate monohydrate
• Authors of publication: Todd, Malcolm J.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m945 - m947
• a: 6.9515 ± 0.0003 Å
• b: 9.0103 ± 0.0004 Å
• c: 9.2845 ± 0.0004 Å
• α: 91.71 ± 0.003°
• β: 103.604 ± 0.003°
• γ: 111.72 ± 0.003°
• Cell volume: 520.67 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes