Information card for entry 2103806

Structure parameters

• Chemical name: 1,3-trimethylenedipiperidine‒phosphonoacetic acid (1/1) methanol/water solvate
• Formula: C30.7 H68 N4 O12.3 P2
• Calculated formula: C30.703 H62 N4 O12.279 P2
• 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: 11.7486 ± 0.0003 Å
• b: 13.3913 ± 0.0004 Å
• c: 13.8206 ± 0.0005 Å
• α: 96.926 ± 0.0017°
• β: 109.414 ± 0.0016°
• γ: 105.483 ± 0.0015°
• Cell volume: 1923.2 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.135
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes