Information card for entry 7105833

Structure parameters

• Formula: C6 H23 Co Li N3 O16 P4
• Calculated formula: C6 H23 Co Li N3 O16 P4
• SMILES: [Co]1234(OP5(=[O][Li]([OH2])([OH2])[OH2])OP(=O)(O1)OP(=O)(O2)OP(=O)([O-])O5)[NH]1CC[NH]3CC[NH]4CC1.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: 7.7646 ± 0.0002 Å
• b: 32.3379 ± 0.0009 Å
• c: 8.6387 ± 0.0003 Å
• α: 90°
• β: 114.396 ± 0.001°
• γ: 90°
• Cell volume: 1975.43 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No