Information card for entry 7708139

Structure parameters

• Formula: C108 H106 Co6 Cu6 N12 O53
• Calculated formula: C108 H106 Co6 Cu6 N12 O53
• SMILES: C12C3=[N]4c5ccccc5CCc5ccccc5[N]5[Cu]6([N]7=C8C(=[O]6)O[Co]6(O8)([O]=C8C(=[N]([Cu]9([N]%10=C%11C(=[O]9)O[Co]9(O%11)([O]=C%11C(=[N](c%12c(CCc%13c%10cccc%13)cccc%12)[Cu]%10([N]%12=C%13C(O%10)=[O][Co]%10(O%13)([O]=C%13C(=[N](c%14c(CCc%15c%12cccc%15)cccc%14)[Cu]%12([N]%14=C%15C(O%12)=[O][Co]%12(O%15)([O]=C%15C(=[N](c%16c(CCc%17c%14cccc%17)cccc%16)[Cu]%14([N]%16=C%17C(O%14)=[O][Co]%14(O%17)([O]=C%17C(=[N](c%18c(CCc%19c%16cccc%19)cccc%18)[Cu]4(O1)(O%17)[OH2])O%14)([OH2])[OH2])(O%15)[OH2])O%12)([OH2])[OH2])(O%13)[OH2])O%10)([OH2])[OH2])(O%11)[OH2])O9)([OH2])[OH2])(O8)[OH2])c1c(CCc4c7cccc4)cccc1)O6)([OH2])[OH2])[O]=C1C=5O[Co]([O]=2)(O3)(O1)([OH2])[OH2]
• Title of publication: Unexpected formation of a dodecanuclear {CoII6CuII6} nanowheel under ambient conditions: magneto-structural correlations.
• Authors of publication: do Pim, Walace D.; Silva, Ingrid F.; da Silva Júnior, Eufrânio N; Stumpf, Humberto O.; Oliveira, Willian X. C.; Pedroso, Emerson F.; Pinheiro, Carlos B.; Journaux, Yves; Fantuzzi, Felipe; Krummenacher, Ivo; Braunschweig, Holger; Engels, Bernd; Cano, Joan; Julve, Miguel; Pereira, Cynthia L. M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 36
• Pages of publication: 12430 - 12434
• a: 19.4553 ± 0.0011 Å
• b: 19.8342 ± 0.0011 Å
• c: 24.4381 ± 0.001 Å
• α: 66.283 ± 0.004°
• β: 85.356 ± 0.004°
• γ: 63.55 ± 0.005°
• Cell volume: 7674.3 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1574
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.2828
• Weighted residual factors for all reflections included in the refinement: 0.3152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No