Information card for entry 2103807

Structure parameters

• Chemical name: meso-5,5,7,12,12,14-Hexa-C-methyl-1,4,8,11- tetraazacyclotetradecane‒phosphonoacetic acid (1/2)
• Formula: C20 H46 N4 O10 P2
• Calculated formula: C20 H46 N4 O10 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: 8.7219 ± 0.0002 Å
• b: 9.8947 ± 0.0001 Å
• c: 9.9343 ± 0.0002 Å
• α: 62.511 ± 0.0009°
• β: 85.68 ± 0.0008°
• γ: 67.191 ± 0.0009°
• Cell volume: 695.42 ± 0.02 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: 0.0426
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes