Information card for entry 1547517

Structure parameters

• Formula: C44 H76 Er Fe2 N4 Si4
• Calculated formula: C44 H76 Er Fe2 N4 Si4
• SMILES: [Er]12(N([Si](C)(C)C(C)(C)C)[c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[c]3([cH]8[cH]9[cH]%10[cH]%113)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[c]13[cH]4[Fe]56789%101([cH]3[cH]5[cH]46)[c]1([cH]7[cH]8[cH]9[cH]%101)N2[Si](C)(C)C(C)(C)C
• Title of publication: Transition Metal Redox Switches for Reversible “On/Off” and “Slow/Fast” Single-Molecule Magnet Behaviour in Dysprosium and Erbium bis-Diamidoferrocene Complexes
• Authors of publication: Dickie, Courtney M.; Laughlin, Alexander L.; Wofford, Joshua D.; Bhuvanesh, Nattamai; Nippe, Michael
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 19.7942 ± 0.0016 Å
• b: 19.8223 ± 0.0016 Å
• c: 24.603 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9653.4 ± 1.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1587
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No