Information card for entry 2103804

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane‒phosphonoacetic acid (1/1)
• Formula: C8 H17 N2 O5 P
• Calculated formula: C8 H17 N2 O5 P
• SMILES: P(=O)(O)(O)CC(=O)O.N12CCN(CC1)CC2
• Title of publication: Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 87 - 99
• a: 20.3011 ± 0.0017 Å
• b: 6.7692 ± 0.0005 Å
• c: 8.0158 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1101.55 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes