Information card for entry 7033896

Structure parameters

• Formula: C44 H56 Co N4 O8 P2
• Calculated formula: C44 H56 Co N4 O8 P2
• SMILES: c1ccc[n]([Co]([n]2ccccc2)([n]2ccccc2)([n]2ccccc2)(OP(=O)(Oc2c(cccc2C(C)C)C(C)C)O)OP(=O)(Oc2c(cccc2C(C)C)C(C)C)O)c1
• Title of publication: Discrete and polymeric cobalt organophosphates: isolation of a 3-D cobalt phosphate framework exhibiting selective CO2 capture.
• Authors of publication: Gupta, Sandeep K.; Kuppuswamy, Subramaniam; Walsh, James P. S.; McInnes, Eric J. L.; Murugavel, Ramaswamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5587 - 5601
• a: 9.3002 ± 0.0008 Å
• b: 9.608 ± 0.0008 Å
• c: 13.0067 ± 0.001 Å
• α: 82.12 ± 0.006°
• β: 86.98 ± 0.006°
• γ: 68.922 ± 0.006°
• Cell volume: 1074.22 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0714
• 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: No