Information card for entry 1557649

Structure parameters

• Formula: C54 H72 Fe3 Li3 O6 Yb
• Calculated formula: C54 H72 Fe3 Li3 O6 Yb
• SMILES: [Yb]12345[c]678[Fe]9%10%11%12%13%14%15([cH]6[cH]9[cH]%10[cH]7%11)[c]61([cH]%12[cH]%13[cH]%14[cH]%156)[Li]1([O]6CCCC6)[c]673[Fe]39%10%11%12%13%14([c]%152([cH]3[cH]9[cH]%10[cH]%11%15)[Li]8([O]2CCCC2)[c]234[Fe]489%10%11%15%16([cH]2[cH]4[cH]8[cH]39)[C]251[cH]%10[cH]%11[cH]%15[cH]%162)[cH]6[cH]%12[cH]%13[cH]7%14
• Title of publication: Trends in trigonal prismatic Ln-[1]ferrocenophane complexes and discovery of a Ho3+ single-molecule magnet
• Authors of publication: Latendresse, Trevor P.; Vieru, Veacheslav; Upadhyay, Apoorva; Bhuvanesh, Nattamai S.; Chibotaru, Liviu F.; Nippe, Michael
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3936 - 3951
• a: 11.4155 ± 0.0006 Å
• b: 63.489 ± 0.003 Å
• c: 13.73 ± 0.0007 Å
• α: 90°
• β: 92.17 ± 0.002°
• γ: 90°
• Cell volume: 9943.8 ± 0.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No