Information card for entry 4069411

Structure parameters

• Formula: C55 H80 B Ce
• Calculated formula: C55 H80 B Ce
• Title of publication: Hydrogen for X-Group Exchange in CH3X (X = Cl, Br, I, OMe, and NMe2) by Monomeric [1,2,4-(Me3C)3C5H2]2CeH: Experimental and Computational Support for a Carbenoid Mechanism
• Authors of publication: Werkema, Evan L.; Andersen, Richard A.; Yahia, Ahmed; Maron, Laurent; Eisenstein, Odile
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 11
• Pages of publication: 3173
• a: 10.6158 ± 0.0005 Å
• b: 22.808 ± 0.001 Å
• c: 20.588 ± 0.001 Å
• α: 90°
• β: 100.579 ± 0.001°
• γ: 90°
• Cell volume: 4900.1 ± 0.4 ų
• Cell temperature: 148.2 K
• Number of distinct elements: 4
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.0328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.462
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No