Information card for entry 7131345

Structure parameters

• Formula: C58 H58 B Dy F20
• Calculated formula: C58 H58 B Dy F20
• SMILES: [Dy]12345678([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]8[c]7([c]6([cH]51)C(C)(C)C)C(C)(C)C)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
• Title of publication: Influence of pressure on a dysprosocenium single-molecule magnet.
• Authors of publication: Parmar, Vijay S.; Thiel, Andreas M.; Nabi, Rizwan; Gransbury, Gemma K.; Norre, Marie S.; Evans, Peter; Corner, Sophie C.; Skelton, Jonathan M.; Chilton, Nicholas F.; Mills, David P.; Overgaard, Jacob
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 18
• Pages of publication: 2656 - 2659
• a: 11.6573 ± 0.0008 Å
• b: 12.423 ± 0.0009 Å
• c: 19.898 ± 0.003 Å
• α: 106.869 ± 0.011°
• β: 95.482 ± 0.01°
• γ: 100.196 ± 0.006°
• Cell volume: 2680.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 410000 kPa
• 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: 0.1156
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No