Information card for entry 1508128

Structure parameters

• Formula: C168 H84 Cu12 N12 O60
• Calculated formula: C168 H84 Cu12 N12 O60
• SMILES: [Cu]1234([Cu]567([O]=C(O1)c1ccc8[nH]c9c(c8c1)cc(cc9)C1=[O][Cu]89%10([Cu]%11%12(O1)([O]=C(O8)c1ccc8[nH]c%13c(c8c1)cc(cc%13)C1=[O][Cu]8%13%14([Cu]%15(O1)([O]=C(O8)c1cc8c([nH]c%16c8cc(cc%16)C(=[O]2)O5)cc1)(OC(=[O]%13)c1ccc2[nH]c5ccc(C8=[O][Cu]%13%16%17([Cu]%18([O]=C(O%13)c%13ccc%19[nH]c%20c(c%19c%13)cc(cc%20)C%13=[O][Cu]%19%20%21([Cu](O%13)([O]=C(O%19)c%13ccc%19[nH]c%22c(c%19c%13)cc(cc%22)C%13=[O][Cu]%19%22%23([Cu](O%13)([O]=C(O%19)c%13ccc%19[nH]c%24c(c%19c%13)cc(cc%24)C(=[O]%16)O%18)(OC(=[O]%22)c%13ccc%16[nH]c%18ccc(C(O3)=[O]6)cc%18c%16c%13)([O]=C(O%23)c3ccc6[nH]c%13c(c6c3)cc(cc%13)C(=[O]9)O%11)[OH2])[OH2])(OC(=[O]%20)c3ccc6[nH]c9ccc(C(O%14)=[O]%15)cc9c6c3)([O]=C(O%21)c3ccc6[nH]c9ccc(C(=[O]4)O7)cc9c6c3)[OH2])[OH2])(O8)([O]=C(O%17)c3ccc4[nH]c6c(c4c3)cc(cc6)C(O%10)=[O]%12)[OH2])[OH2])cc5c2c1)[OH2])[OH2])[OH2])[OH2])[OH2])[OH2]
• Title of publication: Bridging-ligand-substitution strategy for the preparation of metal-organic polyhedra.
• Authors of publication: Li, Jian-Rong; Zhou, Hong-Cai
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 893 - 898
• a: 20.014 ± 0.006 Å
• b: 20.977 ± 0.007 Å
• c: 22.605 ± 0.007 Å
• α: 117.518 ± 0.004°
• β: 92.93 ± 0.004°
• γ: 110.47 ± 0.004°
• Cell volume: 7622 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1527
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No