Information card for entry 4105598

Structure parameters

• Formula: C88 H72 Ce Si4
• Calculated formula: C88 H72 Ce Si4
• SMILES: [C]12(=[CH]3[Ce]456789%10%11%12%13%14%151([C]1(=[CH]4[CH]6=[CH]8[CH]%10=[CH]%12[C]%14(=[CH]%151)[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[C]3(=[CH]5[CH]7=[CH]9[CH]%11=[CH]2%13)[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Unprecedented Bending and Rearrangement of f-Element Sandwich Complexes Induced by Superbulky Cyclooctatetraenide Ligands
• Authors of publication: Volker Lorenz; Benjamin M. Schmiege; Cristian G. Hrib; Joseph W. Ziller; Anja Edelmann; Steffen Blaurock; William J. Evans; Frank T. Edelmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1257 - 1259
• a: 13.32 ± 0.001 Å
• b: 17.329 ± 0.002 Å
• c: 16.4549 ± 0.001 Å
• α: 90°
• β: 112.23 ± 0.02°
• γ: 90°
• Cell volume: 3515.9 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.698
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No