Information card for entry 4110949

Structure parameters

• Formula: C50 H56 B La
• Calculated formula: C50 H56 B La
• SMILES: [La]123456789%10([c]%11([c]4([c]3([c]2([c]1%11C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[cH]1c([B](c2[cH]%10cccc2)(c2ccccc2)c2ccccc2)ccc[cH]91.c1ccccc1
• Title of publication: Solid-State 139La and 15N NMR Spectroscopy of Lanthanum-Containing Metallocenes
• Authors of publication: Hiyam Hamaed; Andy Y. H. Lo; David S. Lee; William J. Evans; Robert W. Schurko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12638 - 12639
• a: 13.0789 ± 0.0013 Å
• b: 14.9759 ± 0.0015 Å
• c: 20.744 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4063.1 ± 0.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No