Information card for entry 1558076

Structure parameters

• Formula: C34 H72 B4 Dy2 O2
• Calculated formula: C34 H72 B4 Dy2 O2
• SMILES: [Dy]12345678([H][BH]([H]5)[H]6)([H][BH]([H]7)[H]8)([O]5CCCC5)[c]5([c]1([cH]2[c]3([cH]45)C(C)(C)C)C(C)(C)C)[c]12[cH]3[Dy]4567891([H][BH]([H]6)[H]7)([H][BH]([H]8)[H]9)([O]1CCCC1)[c]2([cH]4[c]35C(C)(C)C)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: 10.0067 ± 0.0005 Å
• b: 14.2962 ± 0.0007 Å
• c: 16.3689 ± 0.0008 Å
• α: 99.987 ± 0.004°
• β: 105.704 ± 0.004°
• γ: 107.788 ± 0.004°
• Cell volume: 2061 ± 0.2 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 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: 0.0444
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No