Information card for entry 7131344

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([c]5([cH]6[c]7([cH]81)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: 11.6278 ± 0.0003 Å
• b: 12.6173 ± 0.0005 Å
• c: 20.3029 ± 0.0007 Å
• α: 107.031 ± 0.003°
• β: 96.387 ± 0.003°
• γ: 99.377 ± 0.003°
• Cell volume: 2769.8 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 0 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: 0.0547
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No