Information card for entry 7119880

Structure parameters

• Formula: C54 H112 Cu6 Dy12 N44 O76
• Calculated formula: C54 H54 Cu6 Dy12 N44 O76
• SMILES: C1(c2cccc3C(C)=[N]4[Cu]56([N](=N#N)[Dy]789%10%11([O]%12[Dy]%13%14%15%16%17([O]7[Dy]7%18%19%20%21([O]9[Dy]9%22%23%24%25([O]8[Dy]8%26%27%28%12([O]%22[Dy]%12%22([N](=N#N)[Cu]%29%30%31[N](=C(c%32cccc(C(C)=[N]%30O[Dy]%30%33([O]%12%31)(O%22)([O]=N(=O)O%30)(ON(=[O]%33)=O)([OH2])O[N]%12=C(c%22cccc%30C(C)=[N]%31[Cu]%12([N]%23=N#N)([n]%22%30)[O]%24[Dy]%12(O[N]%22=C(c%23cccc%24C(=[N]%30[Cu]%22([N]7=N#N)([n]%23%24)[O]%18[Dy]7(O%19)(O[N]=15)(O%30)(ON(=[O]7)=O)([OH2])([OH2])[OH2])C)C)(O%25)([O]=N(=O)O%12)(O%31)([OH2])[OH2])C)[n]%29%32)C)O[Dy]15([O]%27[Cu]7%12([N](=C(c%18cccc(C(C)=[N]7O[Dy]7%19([O]%14[Cu]%14%22([N](=C(c%23cccc(C(C)=[N]%14O[Dy]%14%24([O]6%10)(O%11)([O]=N(O%14)=O)(ON(=[O]%24)=O)([OH2])O4)[n]%22%23)C)O%19)[N]%13=N#N)(O%15)(ON(=[O]7)=O)([OH2])[OH2])[n]%12%18)C)O1)[N]%26=N#N)(O%28)([O]=N(=O)O5)([OH2])([OH2])[OH2])([O]%209)([O]%16%21)([O]%178)[OH2])[OH2])[OH2])[OH2])[OH2])[OH2])[n]23)C.O.O
• Title of publication: A family of 'windmill'-like {Cu6Ln12} complexes exhibiting single-molecule magnetism behavior and large magnetic entropy changes.
• Authors of publication: Alexandropoulos, Dimitris I.; Poole, Katye M.; Cunha-Silva, Luis; Ahmad Sheikh, Javeed; Wernsdorfer, Wolfgang; Christou, George; Stamatatos, Theocharis C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 4266 - 4269
• a: 18.478 ± 0.003 Å
• b: 22.949 ± 0.003 Å
• c: 28.154 ± 0.004 Å
• α: 90°
• β: 105.36 ± 0.005°
• γ: 90°
• Cell volume: 11512 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.673
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No