Information card for entry 1557655

Structure parameters

• Formula: C58 H80 Fe3 Li3 Lu O7
• Calculated formula: C58 H80 Fe3 Li3 Lu O7
• SMILES: [Lu]12345[c]678[Fe]9%10%11%12%13%14%15([cH]6[cH]9[cH]%10[cH]7%11)[cH]6[cH]%12[cH]%14[cH]%15[c]1%136[Li]1([O]6CCCC6)[c]673[Fe]39%10%11%12%13%14([cH]([cH]7%14)[cH]%13[cH]6%12)[c]62([cH]3[cH]9[cH]%10[cH]%116)[Li]8([O]2CCCC2)[c]234[Fe]46789%10%11([cH]2[cH]4[cH]6[cH]37)[c]251[cH]8[cH]9[cH]%10[cH]%112.[O]1(CCCC1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• 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: 20.62 ± 0.003 Å
• b: 32.856 ± 0.004 Å
• c: 25.081 ± 0.004 Å
• α: 90°
• β: 104.923 ± 0.01°
• γ: 90°
• Cell volume: 16419 ± 4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No