Information card for entry 4126674

Structure parameters

• Common name: Gd15
• Formula: C50 H130 Cl Gd15 O70
• Calculated formula: C50 H130 Cl Gd15 O70
• SMILES: C12=[O]3[Gd]456789[O]%10[Gd]%11%12%133([O]3[Gd]%14%15%16%17%18%10[O]%10[Gd]%19%20%21%22([O]%23[Gd]%24%25%26%27%28%10[O]%16[Gd]%10%16%29%23([O]%17%21)([O]=C%17C%21(C[OH][Gd]3([O]5%13)([O]7%15)([O]=C3C5(C[OH][Gd]7%13%15([O]4[Gd]4%23%30%31%32%33[O]8[Gd]8%34(O2)([O]67)([O]%134)[OH]CC(C([O]%33%34)=[O][Gd]2467%13([O]%23[Gd]%23%33%34%35%36%37[O]%38[Gd]%39%40([O]%24%34)([O]=C(C(C[OH]%16)(C[OH]%10)C)[O]%26%29)([OH]CC(C[OH]%39)(C(=[O][Gd]%10%16([O]%30%23)([O]%312)([O]4%33)([O]%32C(C(C[OH]%10)(C[OH]%16)C)=[O]%15)[OH2])[O]%37%40)C)([OH2])[O]%28[Gd]24%38([O]%25%35)([O]=C(C(C[OH]7)(C[OH]6)C)[O]%13%36)([OH]CC(C[OH]2)(C(=[O]%22)[O]%274)C)[OH2])[OH2])(C[OH]8)C)([O]93)([OH]C5)([OH2])[OH2])C)([OH]C%21)[O]%18%17)C)[OH2])([O]%14C(C(C[OH]%19)(C[OH]%20)C)=[O]%12)[OH2])([OH]CC1(C[OH]%11)C)([OH2])[OH2].[Cl-]
• Title of publication: Topological Self-Assembly of Highly-Symmetric Lanthanide Clusters: A Magnetic Study of Exchange-Coupling "Fingerprints" in Giant Gadolinium(III) Cages.
• Authors of publication: Qin, Lei; Zhou, Guojun; Yu, You-Zhu; Nojiri, Hiroyuki; Schröder, Christian; Winpenny, Richard E. P.; Zheng, Yan-Zhen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 20.23 ± 0.002 Å
• b: 30.537 ± 0.003 Å
• c: 28.675 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17714 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No