Information card for entry 4311955

Structure parameters

• Chemical name: 1,4,10,13-tetraazonia-7,16-diazacyclooctadecane-bis-monohydrogenphosphato- heptahydrate
• Formula: C24 H100 N12 O30 P4
• Calculated formula: C24 H100 N12 O30 P4
• SMILES: P(=O)([O-])(O)[O-].P(=O)(O)([O-])[O-].C1[NH2+]CC[NH2+]CCNCC[NH2+]CC[NH2+]CCNC1.C1CNCC[NH2+]CC[NH2+]CCNCC[NH2+]CC[NH2+]1.O.O.O.O.O.O.O.P(=O)([O-])(O)[O-].P(=O)([O-])([O-])O.O.O.O.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: 9.4687 ± 0.0001 Å
• b: 10.3232 ± 0.0002 Å
• c: 14.1338 ± 0.0003 Å
• α: 91.481 ± 0.001°
• β: 90.298 ± 0.001°
• γ: 106.597 ± 0.001°
• Cell volume: 1323.43 ± 0.04 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: 0.0539
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No