Information card for entry 4132717

Structure parameters

• Formula: C204 H176 Cu12 N24 O66
• Calculated formula: C204 H176 Cu12 N24 O66
• SMILES: C12c3ccc4c(c3)c3c(ccc(c3)C3=[O][Cu]567([Cu]89(O3)([O]=C(c3ccc%10[nH]c%11ccc(cc%11c%10c3)C3=[O][Cu]%10%11%12([Cu]%13%14([O]=C(c%15ccc%16[nH]c%17ccc(C%18=[O][Cu]%19%20(O1)([O]=C1O[Cu]%19([O]=2)(O%18)([O]=CN(C)C)[O]=C(c2ccc%18[nH]c%19ccc(C%21=[O][Cu]%22%23%24([O]=C%25O[Cu]%22([O]=C(c%22ccc%26[nH]c%27ccc(cc%27c%26c%22)C%22=[O][Cu]%26%27%28([O]=C(O[Cu]%27([O]=C(c%27ccc%29[nH]c%30ccc(C(=[O]6)O8)cc%30c%29c%27)O%26)([O]=C(c6ccc8[nH]c%26ccc(C%27=[O][Cu]%29%30%31([O]=C(c%32ccc%33[nH]c%34ccc(C(O7)=[O]9)cc%34c%33c%32)O[Cu]%31([O]=C(c7ccc9c(c7)c7c(ccc%25c7)[nH]9)O%29)([O]=C(O%30)c7ccc9[nH]c%25ccc(cc%25c9c7)C(=[O]%11)O%13)(O%27)[O]=CN(C)C)[OH2])cc%26c8c6)O%28)(O%22)[O]=CN(C)C)c6ccc7[nH]c8ccc1cc8c7c6)[OH2])O%23)([O]=C(c1ccc6[nH]c7ccc(cc7c6c1)C(O%12)=[O]%14)O%24)(O%21)[O]=CN(C)C)[OH2])cc%19c%18c2)O%20)[OH2])cc%17c%16c%15)O%10)(O3)[O]=CN(C)C)[OH2])O5)[O]=CN(C)C)[OH2])[nH]4.C(=O)N(C)C.N(C=O)(C)C.O=CN(C)C.C(=O)N(C)C.C(=O)N(C)C.N(C=O)(C)C
• Title of publication: Methane Storage in Paddlewheel-Based Porous Coordination Cages.
• Authors of publication: Rowland, Casey A.; Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; Yap, Glenn P. A.; Brown, Craig M.; Bloch, Eric D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 36
• Pages of publication: 11153 - 11157
• a: 23.345 ± 0.002 Å
• b: 27.435 ± 0.003 Å
• c: 23.959 ± 0.002 Å
• α: 90°
• β: 99 ± 0.003°
• γ: 90°
• Cell volume: 15156 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No