Information card for entry 7052989

Structure parameters

• Common name: ceotfb
• Formula: C68 H116 Ce2 O3 S
• Calculated formula: C68 H116 Ce2 O3 S
• SMILES: [c]12([cH]3[c]4([c]5([cH]1[Ce]167892345([c]2([cH]1[c]6([c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]=S(O9)O[Ce]12345678([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)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Cleaving bonds in CH3OSO2CF3 with [1,2,4-(Me3C)3C5H2]2CeH; an experimental and computational study
• Authors of publication: Werkema, Evan L.; Castro, Ludovic; Maron, Laurent; Eisenstein, Odile; Andersen, Richard A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 132
• a: 20.6275 ± 0.0008 Å
• b: 10.5366 ± 0.0004 Å
• c: 30.6641 ± 0.0012 Å
• α: 90°
• β: 99.59 ± 0.001°
• γ: 90°
• Cell volume: 6571.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No