Information card for entry 7033900

Structure parameters

• Formula: C68 H92 Co4 N8 O16 P4
• Calculated formula: C68 H92 Co4 N8 O16 P4
• SMILES: P12(=[O][Co]3([n]4c(N)cccc4)OP4(=[O][Co]([n]5c(N)cccc5)(O1)OP1(=[O][Co](O2)([n]2c(N)cccc2)OP(=[O][Co](O4)([n]2c(N)cccc2)O1)(O3)Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C
• 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: 29.3794 ± 0.0012 Å
• b: 14.545 ± 0.0004 Å
• c: 19.9624 ± 0.0007 Å
• α: 90°
• β: 111.705 ± 0.004°
• γ: 90°
• Cell volume: 7925.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No