Information card for entry 7105834

Structure parameters

• Formula: C6 H27 Co N3 O15 P3
• Calculated formula: C6 H27 Co N3 O15 P3
• SMILES: [Co]12([NH]3CC[NH]1CC[NH]2CC3)([OH2])([OH2])[OH2].P1(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.O.O.O
• Title of publication: Cyclophosphates as ligands for cobalt(III) in water
• Authors of publication: Michael Montag; Christopher Clough; Peter Muller; Christopher Cummins
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 662
• a: 12.0751 ± 0.001 Å
• b: 10.6607 ± 0.0008 Å
• c: 15.4913 ± 0.0012 Å
• α: 90°
• β: 109.078 ± 0.001°
• γ: 90°
• Cell volume: 1884.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0761
• 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: No
• Has Fobs: No