Information card for entry 7128396

Structure parameters

• Formula: C102 H132 B3 Dy3 F20
• Calculated formula: C102 H132 B3 Dy3 F20
• SMILES: [Dy]123456789%10([c]%11([c]5([cH]2[c]4([cH]3%11)C(C)(C)C)C(C)(C)C)[c]23[c]4([Dy]5%11%12%13%14%15%162([cH]4[c]%14([cH]3%13)C(C)(C)C)([c]2([c]%16([c]%11([c]%15([c]52C)C)C)C)C)[H][BH]([H]%12)[H]9)C(C)(C)C)[cH]2[c]1([c]7([cH]8[c]62C(C)(C)C)C(C)(C)C)[c]12[c]3([Dy]456789%111([cH]3[c]6([cH]24)C(C)(C)C)([c]1([c]9([c]5([c]8([c]71C)C)C)C)C)[H][BH]([H]%10)[H]%11)C(C)(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(CCC)CC
• Title of publication: Synthesis and single-molecule magnet properties of a trimetallic dysprosium metallocene cation.
• Authors of publication: He, Mian; Guo, Fu-Sheng; Tang, Jinkui; Mansikkamäki, Akseli; Layfield, Richard A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 52
• Pages of publication: 6396 - 6399
• a: 14.2955 ± 0.0005 Å
• b: 17.6222 ± 0.0007 Å
• c: 19.9866 ± 0.0006 Å
• α: 80.945 ± 0.003°
• β: 88.122 ± 0.003°
• γ: 88.861 ± 0.003°
• Cell volume: 4969 ± 0.3 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No