Information card for entry 4109133

Structure parameters

• Formula: C70 H118 Ce2 O2
• Calculated formula: C70 H118 Ce2 O2
• SMILES: [Ce]12345678(O/C=C\O[Ce]9%10%11%12%13%14%15%16([c]%17([cH]%12[c]%11([c]%10([cH]9%17)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]9([cH]%13[c]%14([c]%15([cH]%169)C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]9([cH]1[c]2([c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]5[c]6([c]7([cH]81)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Reactions of Monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: An Experimental and Computational Study
• Authors of publication: Evan L. Werkema; Laurent Maron; Odile Eisenstein; Richard A. Andersen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2529 - 2541
• a: 12.1738 ± 0.0013 Å
• b: 15.991 ± 0.002 Å
• c: 19.349 ± 0.003 Å
• α: 84.22 ± 0.003°
• β: 79.055 ± 0.003°
• γ: 68.46 ± 0.02°
• Cell volume: 3437.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.775 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No