Information card for entry 7201207

Structure parameters

• Formula: C46 H64 Cu2 Gd2 N14 O32
• Calculated formula: C46 H64 Cu2 Gd2 N14 O32
• SMILES: [Gd]1234567([O](C)c8cccc9c8[O]1[Cu]18([O]%10N(=[O][Gd]%11%12%13%14%15%10([O](C)c%10cccc%16c%10[O]%11[Cu]%10%11([N](=C%16)CC)[NH]([C@@H](c%16cccc([O]%12C)c%16[O]%13%10)C=N(=[O]4)[O]5%11)CC)([O]=N(=O)O%14)[O]=N(=O)O%15)=C[C@H]9[NH]1CC)[N](=Cc1cccc(c1[O]38)[O]2C)CC)([O]=N(=O)O6)ON(=[O]7)=O.N(=O)(=O)C.O=N(=O)C.N(=O)(=O)C.N(=O)(=O)C.[Gd]1234567([O](C)c8cccc9c8[O]1[Cu]18([O]%10N(=[O][Gd]%11%12%13%14%15%10([O](C)c%10cccc%16c%10[O]%11[Cu]%10%11([N](=C%16)CC)[NH]([C@H](c%16cccc([O]%12C)c%16[O]%13%10)C=N(=[O]4)[O]5%11)CC)([O]=N(=O)O%14)[O]=N(=O)O%15)=C[C@@H]9[NH]1CC)[N](=Cc1cccc(c1[O]38)[O]2C)CC)([O]=N(=O)O6)ON(=[O]7)=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: 14.4662 ± 0.0014 Å
• b: 18.0741 ± 0.0018 Å
• c: 23.962 ± 0.002 Å
• α: 90°
• β: 99.811 ± 0.002°
• γ: 90°
• Cell volume: 6173.6 ± 1 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: 0.0295
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No