Information card for entry 2012900

Structure parameters

• Chemical name: 1,4-diazoniabicyclo[2.2.2]octane-N-[(hydroxyphosphinato)methyl]iminiodiacetate -water (1/1/1.5
• Formula: C11 H25 N3 O8.5 P
• Calculated formula: C11 H25 N3 O8.5 P
• SMILES: [P](=O)(O)([O-])C[NH+](CC(=O)[O-])CC(=O)[O-].[NH+]12CC[NH+](CC1)CC2.O.O
• Title of publication: Self-assembled hydrogen-bonded bilayers in 1,4-diazabicyclo[2.2.2]octane‒<i>N</i>-(phosphonomethyl)iminodiacetic acid‒water (1/1/1.5)
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Glidewell, Christopher; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o467 - o469
• a: 14.1042 ± 0.0005 Å
• b: 7.056 ± 0.0003 Å
• c: 16.4004 ± 0.0007 Å
• α: 90°
• β: 90.113 ± 0.0018°
• γ: 90°
• Cell volume: 1632.15 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes