Information card for entry 2202299

Structure parameters

• Common name: dabconium phosphite
• Chemical name: 4-Aza-1-azoniabicyclo[2.2.2]octane dihydrogenphosphite
• Formula: C6 H15 N2 O3 P
• Calculated formula: C6 H15 N2 O3 P
• SMILES: [P@H](=O)(O)[O-].[NH+]12CCN(CC1)CC2
• Title of publication: 4-Aza-1-azoniabicyclo[2.2.2]octane dihydrogenphosphite
• Authors of publication: Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1351 - o1353
• a: 6.6418 ± 0.0004 Å
• b: 9.9428 ± 0.0006 Å
• c: 14.0575 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 928.33 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0979
• 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