Information card for entry 7119878

Structure parameters

• Formula: C54 H112 Cu6 N44 O76 Tb12
• Calculated formula: C54 H54 Cu6 N44 O76 Tb12
• SMILES: c12[n]3c(C(=[N]4O[Tb]567(ON(=[O]5)=O)([OH2])(O[N]5=C(c8cccc9C(=[N]%10O[Tb]%11%12%13%14([O]%15[Cu]%16%17%18[N](=N#N)[Tb]%19%20%21%15([O]%15[Tb]%22%23%24([O]%20[Tb]%20%25%26%27%28([O]%29[Cu]34([N]%20=N#N)[N](=C2C)O[Tb]2%29(O[N]3=C(c4cccc%20C(C)=[N]%29[Cu]%303([N](=N#N)[Tb]3%31%32%33([O]%25[Tb]%25%34%35%36([O]%19[Tb]%19%37%15([N](=N#N)[Cu]%15%38%39[N](=C(c%40[n]%15c(C(=[N]%38O[Tb]%15%38(O[N]%41=C(c%42cccc%43C(=[N](O[Tb]%44%45([O]%30%32)(O%29)(O%33)(ON(=[O]%44)=O)(ON(=[O]%45)=O)[OH2])[Cu]%41([n]%42%43)([N]%34=N#N)[O]%35%38)C)C)([O]=N(=O)O%15)([OH2])([OH2])O%36)C)ccc%40)C)O[Tb]%15(O[N]%18=C(c%18cccc(C(C)=[N]%16O%11)[n]%17%18)C)([O]%19%39)(ON(=[O]%15)=O)([OH2])([OH2])([OH2])O%37)([O]%233)([O]%31%25)[OH2])([O]%21%27)[OH2])([O]%22%26)[OH2])[n]4%20)C)(ON(=[O]2)=O)([OH2])([OH2])([OH2])O%28)[OH2])([N]([Cu]5%10([n]89)[O]6%24)=N#N)(O7)[OH2])(O%12)[OH2])(ON(=[O]%13)=O)(ON(=O)=[O]%14)[OH2])C)C)[O])C)ccc1.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: 18.4892 ± 0.0017 Å
• b: 23.007 ± 0.002 Å
• c: 28.19 ± 0.003 Å
• α: 90°
• β: 105.363 ± 0.004°
• γ: 90°
• Cell volume: 11563 ± 1.9 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: 0.0944
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No