Information card for entry 4073997

Structure parameters

• Formula: C52 H62 B O4 Sc
• Calculated formula: C52 H62 B O4 Sc
• SMILES: [Sc]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cationic Aryl Complexes of the Rare-Earth Metals
• Authors of publication: Zeimentz, Peter M.; Okuda, Jun
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6388
• a: 10.11 ± 0.002 Å
• b: 26.266 ± 0.005 Å
• c: 16.681 ± 0.003 Å
• α: 90°
• β: 94.084 ± 0.004°
• γ: 90°
• Cell volume: 4418.4 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No