Information card for entry 7201208

Structure parameters

• Formula: C46 H64 Cu2 N14 O32 Tb2
• Calculated formula: C46 H64 Cu2 N14 O32 Tb2
• SMILES: N12=[O][Tb]345678([O]1[Cu]19%10[O]%11[Tb]%12%13%14%15([O](C)c%16cccc(c%11%16)[C@@H](C=2)[NH]9CC)([O]=N(=O)O%14)([O]=N(=O)O%15)([O](C)c2cccc(c2[O]%10%12)C=[N]1CC)[O]=N1[O]%13[Cu]29([N](=Cc%10cccc(c%10[O]42)[O]3C)CC)[NH]([C@@H](c2cccc([O]5C)c2[O]69)C=1)CC)(ON(=[O]7)=O)ON(=[O]8)=O.N(=O)(=O)C.O=N(=O)C.N(=O)(=O)C.N(=O)(=O)C.N12=[O][Tb]345678([O]1[Cu]19%10[O]%11[Tb]%12%13%14%15([O](C)c%16cccc(c%11%16)[C@H](C=2)[NH]9CC)([O]=N(=O)O%14)([O]=N(=O)O%15)([O](C)c2cccc(c2[O]%10%12)C=[N]1CC)[O]=N1[O]%13[Cu]29([N](=Cc%10cccc(c%10[O]42)[O]3C)CC)[NH]([C@H](c2cccc([O]5C)c2[O]69)C=1)CC)(ON(=[O]7)=O)ON(=[O]8)=O.N(=O)(=O)C.O=N(=O)C.N(=O)(=O)C.N(=O)(=O)C
• Title of publication: Structural correlations between the crystal field and magnetic anisotropy of Ln‒Cu single-molecule magnets
• Authors of publication: Kajiwara, Takashi; Takahashi, Kohei; Hiraizumi, Tomonari; Takaishi, Shinya; Yamashita, Masahiro
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2110
• a: 14.459 ± 0.003 Å
• b: 18.079 ± 0.004 Å
• c: 23.943 ± 0.005 Å
• α: 90°
• β: 99.718 ± 0.004°
• γ: 90°
• Cell volume: 6169 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No