Information card for entry 7052990

Structure parameters

• Common name: ceotf
• Formula: C35 H58 Ce F3 O3 S
• Calculated formula: C35 H58 Ce F3 O3 S
• SMILES: [c]12([cH]3[c]4([c]5([cH]1[Ce]167892345([c]2([cH]8[c]7([c]6([cH]12)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]=S(C(F)(F)F)(O9)=O)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: 10.5673 ± 0.0012 Å
• b: 21.532 ± 0.002 Å
• c: 16.3041 ± 0.0018 Å
• α: 90°
• β: 98.267 ± 0.002°
• γ: 90°
• Cell volume: 3671.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No