Information card for entry 4311952

Structure parameters

• Chemical name: 1,4,7,10,13,16-hexaazoniacyclooctadecane-hexa-dihydrogen phosphate
• Formula: C12 H48 N6 O24 P6
• Calculated formula: C12 H48 N6 O24 P6
• SMILES: C1C[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]CC[NH2+]1.P(=O)(O)(O)[O-].P(=O)(O)([O-])O.P(=O)([O-])(O)O.P(=O)([O-])(O)O.P(=O)([O-])(O)O.P(=O)([O-])(O)O
• Title of publication: Binding of Inorganic Oxoanions to Macrocyclic Ligands: Effect of the Degree of Protonation on Supramolecular Assemblies Formed by Phosphate and [18]aneN6
• Authors of publication: Andrew C. Warden; Mark Warren; Milton T. W. Hearn; Leone Spiccia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6936 - 6943
• a: 8.4826 ± 0.0001 Å
• b: 8.8353 ± 0.0002 Å
• c: 11.9115 ± 0.0003 Å
• α: 105.894 ± 0.001°
• β: 105.484 ± 0.001°
• γ: 97.444 ± 0.001°
• Cell volume: 807.41 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0617
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1041
• 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: No