Information card for entry 2013506

Structure parameters

• Chemical name: 1,4,8,11-Tetraazoniacyclotetradecane tetrakis-phenylphosphonate dihydrate
• Formula: C34 H56 N4 O14 P4
• Calculated formula: C34 H56 N4 O14 P4
• SMILES: C1C[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]1.O.P(=O)(c1ccccc1)(O)[O-].P(=O)(c1ccccc1)([O-])O.O.P(=O)(c1ccccc1)(O)[O-].P(=O)(c1ccccc1)(O)[O-]
• Title of publication: 1,4,8,11-Tetraazoniacyclotetradecane tetrakis(phenylphosphonate) dihydrate forms hydrogen-bonded sheets
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o461 - o463
• a: 13.0678 ± 0.0003 Å
• b: 8.7475 ± 0.0002 Å
• c: 17.6106 ± 0.0005 Å
• α: 90°
• β: 90.513 ± 0.0011°
• γ: 90°
• Cell volume: 2013 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes