Information card for entry 4125792

Structure parameters

• Formula: C49 H66 Ce F6 Li N5 O5
• Calculated formula: C49 H66 Ce F6 Li N5 O5
• SMILES: [Ce]123456[O]([N]3(c3c(CN(Cc7ccccc7[N]4(O1)C(C)(C)C)Cc1ccccc1[N]5(O2)C(C)(C)C)cccc3)C(C)(C)C)[Li](N6c1cc(cc(c1)C(F)(F)F)C(F)(F)F)([O]1CCCC1)[O](CC)CC
• Title of publication: Cerium(IV) Imido Complexes: Structural, Computational, and Reactivity Studies.
• Authors of publication: Solola, Lukman A.; Zabula, Alexander V.; Dorfner, Walter L.; Manor, Brian C.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2435 - 2442
• a: 19.7839 ± 0.0005 Å
• b: 19.5288 ± 0.0004 Å
• c: 25.0902 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9693.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No