Information card for entry 7024511

Structure parameters

• Formula: C41 H65 Ce
• Calculated formula: C41 H65 Ce
• SMILES: [c]12([cH]3[c]4([cH]5[c]1(C(C)(C)C)[Ce]16782345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)Cc1ccccc1)C(C)(C)C)C(C)(C)C
• Title of publication: The reaction of bis(1,2,4-tri-t-butylcyclopentadienyl)ceriumbenzyl, Cp'2CeCH2Ph, with methylhalides: a metathesis reaction that does not proceed by a metathesis transition state.
• Authors of publication: Werkema, Evan L.; Andersen, Richard A.; Maron, Laurent; Eisenstein, Odile
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 29
• Pages of publication: 6648 - 6660
• a: 13.2277 ± 0.0003 Å
• b: 16.08 ± 0.0004 Å
• c: 18.4994 ± 0.0003 Å
• α: 96.377 ± 0.001°
• β: 105.388 ± 0.001°
• γ: 96.173 ± 0.001°
• Cell volume: 3731.58 ± 0.14 ų
• Cell temperature: 179 ± 2 K
• Ambient diffraction temperature: 179 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No