Information card for entry 4306464

Structure parameters

• Formula: C82 H93 B2 O6 Y
• Calculated formula: C82 H93 B2 O6 Y
• SMILES: [Y](OC(c1ccccc1)(c1ccccc1)C)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cationic Methyl Complexes of the Rare-Earth Metals: An Experimental and Computational Study on Synthesis, Structure, and Reactivity
• Authors of publication: Mathias U. Kramer; Dominique Robert; Stefan Arndt; Peter M. Zeimentz; Thomas P. Spaniol; Ahmed Yahia; Laurent Maron; Odile Eisenstein; Jun Okuda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9265 - 9278
• a: 19.7646 ± 0.0013 Å
• b: 19.2695 ± 0.0013 Å
• c: 17.8918 ± 0.0012 Å
• α: 90°
• β: 98.161 ± 0.002°
• γ: 90°
• Cell volume: 6745.2 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No