Information card for entry 7234307

Structure parameters

• Formula: C20 H48 Cl3 Dy O27
• Calculated formula: C20 H48 Cl3 Dy O27
• SMILES: [Dy]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5)([OH2])([OH2])([OH2])[OH2].O1CCOCCOCCOCCOCC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Placing a crown on DyIII - a dual property LnIII crown ether complex displaying optical properties and SMM behaviour
• Authors of publication: Emma L. Gavey; Majeda Al Hareri; Jeffery Regier; Luis D. Carlos; Rute A. S. Ferreira; Fereidoon S. Razavi; Jeremy M. Rawson; Melanie Pilkington
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7738 - 7747
• a: 15.8533 ± 0.0014 Å
• b: 14.6908 ± 0.0014 Å
• c: 16.4867 ± 0.0015 Å
• α: 90°
• β: 99.409 ± 0.004°
• γ: 90°
• Cell volume: 3788.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.049
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No