Information card for entry 7115651

Structure parameters

• Formula: C12 H18 Al3 Cl12 Tb
• Calculated formula: C12 H18 Al3 Cl12 Tb
• SMILES: [Tb]12345678([Cl][Al]([Cl]1)(Cl)Cl)([Cl][Al]([Cl]2)(Cl)Cl)([Cl][Al]([Cl]3)(Cl)Cl)[c]1([c]4([c]5([c]6([c]7([c]81C)C)C)C)C)C
• Title of publication: A half-sandwich organometallic single-ion magnet with hexamethylbenzene coordinated to the Dy(III) ion
• Authors of publication: Shan-Shan Liu; Joseph W. Ziller; Yi-Quan Zhang; Bing-Wu Wang; William J. Evans; Song Gao
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11418
• a: 9.5934 ± 0.0005 Å
• b: 9.6912 ± 0.0005 Å
• c: 17.8558 ± 0.001 Å
• α: 93.2661 ± 0.0006°
• β: 97.3859 ± 0.0006°
• γ: 119.652 ± 0.0005°
• Cell volume: 1416.64 ± 0.13 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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: 0.0177
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No