Information card for entry 7703921

Structure parameters

• Formula: C44 H46 Br3 Dy O4 P2
• Calculated formula: C44 H46 Br3 Dy O4 P2
• SMILES: [Dy](Br)(Br)(Br)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1.O1CCCC1
• Title of publication: Six-coordinate mononuclear dysprosium(iii) single-molecule magnets with the triphenylphosphine oxide ligand.
• Authors of publication: Vignesh, Kuduva R.; Alexandropoulos, Dimitris I.; Xie, Haomiao; Dunbar, Kim R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 15
• Pages of publication: 4694 - 4698
• a: 11.3337 ± 0.0003 Å
• b: 14.1733 ± 0.0003 Å
• c: 14.5035 ± 0.0004 Å
• α: 82.893 ± 0.001°
• β: 72.502 ± 0.001°
• γ: 85.981 ± 0.001°
• Cell volume: 2203.57 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No