Information card for entry 7110090

Structure parameters

• Formula: C258 H414 B240 Cu24 N6 O120
• Calculated formula: C258 H414 B240 Cu24 N6 O120
• SMILES: [Cu]1234([O]=CN(C)C)[Cu]567([OH2])[O]=C(O1)c1cc(cc(c1)C1=[O][Cu]89%10([OH2])[Cu]%11%12([OH2])(O1)[O]=C(O8)c1cc(cc(c1)C1=[O][Cu]8%13%14([OH2])[Cu]%15(O1)([OH2])([O]=C(O8)c1cc(C(=[O]3)O6)cc(c1)[C]1368[BH]%16%17%18[BH]%19%20%21[CH]%22%23%24[BH]%25%26%20[BH]%20%16%19[BH]%16%19%26[BH]%26%22%25[BH]6%24([BH]1%17%21%23)[BH]8%19%26[BH]3%18%20%16)[O]=C(O%13)c1cc(cc(c1)C1=[O][Cu]368([O]=CN(C)C)[Cu]%13%16([OH2])(O1)[O]=C(O6)c1cc(cc(c1)C1=[O][Cu]6%17%18([O]=CN(C)C)[Cu]%19([OH2])(O1)([O]=C(O%17)c1cc(cc(c1)C(=[O]9)O%11)[C]19%11%17[BH]%20%21%22[BH]%23%24%25[CH]%26%27%28[BH]%29%30%24[BH]%24%20%23[BH]%20%23%30[BH]%30%26%29[BH]%11%28([BH]1%21%25%27)[BH]%17%23%30[BH]9%22%24%20)OC(=[O]6)c1cc(cc(c1)C1=[O][Cu]69%11([OH2])[Cu]%17([OH2])(O1)([O]=C(O9)c1cc(cc(c1)C(O%10)=[O]%12)[C]19%10%12[BH]%20%21%22[BH]%23%24%25[CH]%26%27%28[BH]%29%30%24[BH]%24%20%23[BH]%20%23%30[BH]%30%26%29[BH]%10%28([BH]1%21%25%27)[BH]%12%23%30[BH]9%22%24%20)[O]=C(O6)c1cc(cc(c1)C1=[O][Cu]69%10([O]=CN(C)C)[Cu]%12([OH2])(O1)([O]=C(O6)c1cc(cc(C(=[O]2)O5)c1)[C]1256[BH]%20%21%22[BH]%23%24%25[CH]%26%27%28[BH]%29%30%24[BH]%24%20%23[BH]%20%23%30[BH]%30%26%29[BH]5%28([BH]1%21%25%27)[BH]6%23%30[BH]2%22%24%20)[O]=C(O9)c1cc(cc(c1)C1=[O][Cu]256([OH2])[Cu]9([OH2])(O1)([O]=C(O5)c1cc(cc(c1)C(=[O]%11)O%17)[C]15%11%17[BH]%20%21%22[BH]%23%24%25[CH]%26%27%28[BH]%29%30%24[BH]%24%20%23[BH]%20%23%30[BH]%30%26%29[BH]%11%28([BH]1%21%25%27)[BH]%17%23%30[BH]5%22%24%20)OC(=[O]2)c1cc(cc(c1)C1=[O][Cu]25%11([O]=CN(C)C)[Cu]([OH2])(O1)([O]=C(O5)c1cc(cc(c1)C(=[O]8)O%13)[C]158%13[BH]%17%20%21[BH]%22%23%24[CH]%25%26%27[BH]%28%29%24[BH]%24%20%23[BH]%20%23%28[BH]%28%26%29[BH]8%25([BH]1%21%22%27)[BH]%13%23%28[BH]5%17%24%20)(OC(=[O]%11)c1cc(cc(C(O%18)=[O]%19)c1)[C]158%11[BH]%13%17%18[BH]%19%20%21[CH]%22%23%24[BH]%25%26%20[BH]%20%13%19[BH]%13%19%26[BH]%26%22%25[BH]8%24([BH]1%17%21%23)[BH]%11%19%26[BH]5%18%20%13)[O]=C(O2)c1cc(cc(c1)C1=[O][Cu]258([OH2])[Cu]%11([OH2])(O1)([O]=C(O8)c1cc(cc(c1)C(=[O]6)O9)[C]1689[BH]%13%17%18[BH]%19%20%21[CH]%22%23%24[BH]%25%26%20[BH]%20%13%19[BH]%13%19%26[BH]%26%22%25[BH]8%24([BH]1%17%21%23)[BH]9%19%26[BH]6%18%20%13)[O]=C(O2)c1cc(cc(c1)C1=[O][Cu]268([O]=CN(C)C)[Cu]([OH2])(O1)([O]=C(O6)c1cc(cc(c1)C(O4)=[O]7)[C]1467[BH]9%13%17[BH]%18%19%20[CH]%21%22%23[BH]%24%25%20[BH]%20%13%19[BH]%13%19%24[BH]%24%22%25[BH]6%21([BH]1%17%18%23)[BH]7%19%24[BH]49%20%13)(OC(=[O]8)c1cc(cc(C(=[O]%10)O%12)c1)[C]1467[BH]89%10[BH]%12%13%17[CH]%18%19%20[BH]%21%22%13[BH]8%13%12[BH]8%12%22[BH]%22%18%21[BH]6%20([BH]19%17%19)[BH]7%12%22[BH]48%10%13)[O]=C(O2)c1cc(cc(c1)C1=[O][Cu]246([OH2])[Cu]([OH2])(O1)([O]=C(O2)c1cc(cc(c1)C(=[O]5)O%11)[C]1257[BH]89%10[BH]%11%12%13[CH]%17%18%19[BH]%20%21%12[BH]8%12%11[BH]8%11%21[BH]%21%17%20[BH]5%19([BH]19%13%18)[BH]7%11%21[BH]28%10%12)([O]=C(O4)c1cc(cc(C(O3)=[O]%16)c1)[C]1234[BH]578[BH]9%10%11[CH]%12%13%16[BH]9%17%18[BH]95%11[BH]5%11%18[BH]%18%13%17[BH]3%16([BH]18%10%12)[BH]4%11%18[BH]2795)[O]=C(O6)c1cc(cc(C(O%15)=[O]%14)c1)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795)[C]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%159[BH]958[BH]58%15[BH]%15%11%14[BH]3%13([BH]16%10%12)[BH]48%15[BH]2795
• Title of publication: An exceptionally high boron content supramolecular cuboctahedron
• Authors of publication: Daniel J. Clingerman; Robert D. Kennedy; Joseph E. Mondloch; Amy A. Sarjeant; Joseph T. Hupp; Omar K. Farha; Chad A. Mirkin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11485
• a: 31.498 ± 0.004 Å
• b: 31.498 ± 0.004 Å
• c: 81.077 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 69662 ± 16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2878
• Weighted residual factors for all reflections included in the refinement: 0.3009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No