Information card for entry 4126675

Structure parameters

• Common name: Gd20
• Formula: C170 H102 Cl30 Gd20 N36 O101
• Calculated formula: C170 H102 Cl30 Gd20 N36 O101
• SMILES: [n]12c(Cl)cccc2[O]2[Gd]3456781[n]1c(Cl)cccc1[O]3[Gd]139%10%11%12([OH2])[O]5C5=[O]%13[Gd]%14%15%16%17%18%19([OH2])[O]%20c%21[n](c(ccc%21)Cl)[Gd]%21%22%23%24%25%26%20[n]%20c(Cl)cccc%20[O]%21[Gd]%20%21%27%28%29%30([O]%31c%32cccc([n]%32[Gd]%32%33%34%35%36%37%31[n]%31c(cccc%31[O]%34[Gd]%31%34%13([O]%14=C([O]%22%27)[O]%28%33)([O]7c7cccc([n]67)Cl)([O]%19c6cccc([n]%156)Cl)(ON(=O)=[O]%31)[O]%36C(=[O]6[Gd]7%13%14%15%192([O]4C2=[O]3[Gd]34%22%27%28([O]%10C%10=[O]%31[Gd]%33%36%38%39%40%41([n]%42c(cccc%42[O]%36[Gd]%36%42%43%44%45%46([O]%47c%48cccc([n]%48[Gd]%48%49%50%51%52%53%47[n]%47c(cccc%47[O]%50[Gd]%47%50%54%55([O](=C([O]%39%43)[O]%44%49)[Gd]%39%43%44%31([O]%38c%31[n]%33c(ccc%31)Cl)([n]%31c(cccc%31[O]%50%44)Cl)([O]%47=C([O]%16%24)[O]%17[Gd]%16%17%24([O]15)([n]1c(cccc1Cl)[O]%11%16)([n]1c(cccc1Cl)[O]%43%17)([n]1c(cccc1Cl)[O]%18%24)[O]%10%39)[OH2])([O]%25c1cccc([n]%231)Cl)(ON(=O)=[O]%54)[O]%52C(=[O]%29[Gd]15%10%11([n]%16c(cccc%16[O]%201)Cl)([O]%51c1[n]%48c(ccc1)Cl)([O]%53C1=[O]%46[Gd]%16%17%18%20%23([n]%24c(cccc%24[O]%36%16)Cl)([O]%16c%24[n](c(ccc%24)Cl)[Gd]%24%25%16([n]%16c(cccc%16Cl)[O]7%24)([n]7c(cccc7[O]4%25)Cl)([O]%152)([O]%27=C([O]%45%17)[O]%28%41)[O]%18C2=[O]%19[Gd]47%156([n]6c(cccc6[O]%134)Cl)([O]%35c4[n]%32c(ccc4)Cl)([O]%37C(=[O]%305)[O]7[Gd]456([n]7c(cccc7Cl)[O]%114)([n]4c(cccc4Cl)[O]%155)([n]4c(cccc4Cl)[O]%236)([O]%101)[O]%202)[OH2])[OH2])[OH2])[O]%26%55)Cl)Cl)ON(=O)=[O]%42)Cl)[n]1c(cccc1Cl)[O]3%40)([O]%12c1cccc([n]91)Cl)ON(=O)=[O]%22)ON(=O)=[O]%14)[O]8%34)Cl)Cl)ON(=O)=[O]%21.CO.CO.O.O.CO.CO.CO.CO.CO.CO.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: 21.2461 ± 0.0011 Å
• b: 21.2461 ± 0.0011 Å
• c: 52.718 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20609 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No