Information card for entry 4126673

Structure parameters

• Common name: Gd9
• Formula: C44 H120 Gd9 N15 O52
• Calculated formula: C44 H120 Gd9 N15 O52
• SMILES: [Gd]123456([N](CCO1)(C)CC[OH]2)[O]1[Gd]2789%10([N](CC1)(C)CC[O]2[Gd]12%11%12([N](CC[OH]1)(C)CCO2)(ON(=O)=O)[O]1[Gd]2%13%14([N](CC1)(C)CC[O]32)([O]=N(=O)O%13)([OH]C)([OH]48)[O]%12[Gd]123([O]59)([O]%10%11)([O]6%14)[O]4[Gd]5689%10([N]%11(CC[O]5[Gd]5%12%13%14([N](CC[OH]5)(C)CC[OH]%12)(ON(=O)=O)([O]2[Gd]25%12%15%16([N](CC[O]2[Gd]2%174([N](CC[OH]2)(C)CC[OH]%17)([O]6CC%11)(ON(=O)=O)([O]1%12)[OH]%10%13%15)(C)CC[O]%14%16)([OH]C)ON(=O)=[O]5)[O]39)C)([OH]C)ON(=O)=[O]8)([O]=N(=O)O7)[OH]C.O
• 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: 23.578 ± 0.004 Å
• b: 15.289 ± 0.003 Å
• c: 24.926 ± 0.005 Å
• α: 90°
• β: 97.152 ± 0.002°
• γ: 90°
• Cell volume: 8916 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No