Information card for entry 1558077

Structure parameters

• Formula: C46 H78 B2 Dy2
• Calculated formula: C46 H78 B2 Dy2
• SMILES: [Dy]123456789%10([c]%11([c]%12%13[Dy]%14%15%16%17%18%19%20([cH]%13[c]%18([cH]%15[c]%12%20C(C)(C)C)C(C)(C)C)([c]%12([c]%17([c]%19([c]%16([c]%14%12C)C)C)C)C)([H][BH2][H]9)[H][BH2][H]%10)[c]1([cH]4[c]3([cH]2%11)C(C)(C)C)C(C)(C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: Fulvalene as a platform for the synthesis of a dimetallic dysprosocenium single-molecule magnet.
• Authors of publication: He, Mian; Guo, Fu-Sheng; Tang, Jinkui; Mansikkamäki, Akseli; Layfield, Richard A.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5745 - 5752
• a: 13.3199 ± 0.0001 Å
• b: 18.1439 ± 0.0001 Å
• c: 19.6411 ± 0.0002 Å
• α: 90°
• β: 107.366 ± 0.001°
• γ: 90°
• Cell volume: 4530.39 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No