Information card for entry 4069410

Structure parameters

• Formula: C36 H63 Ce O
• Calculated formula: C36 H63 Ce O
• SMILES: [Ce]123456789([O](C9)C)([c]9([cH]4[c]3([c]2([cH]19)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]8[c]7([c]6([cH]51)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 10.4888 ± 0.0005 Å
• b: 10.992 ± 0.0005 Å
• c: 15.9639 ± 0.0007 Å
• α: 99.137 ± 0.001°
• β: 104.458 ± 0.001°
• γ: 95.703 ± 0.001°
• Cell volume: 1740.92 ± 0.14 ų
• Cell temperature: 153.2 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: 0.0389
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No