Information card for entry 4125795

Structure parameters

• Formula: C59 H84 Ce Cs F6 N7 O9
• Calculated formula: C59 H84 Ce Cs F6 N7 O9
• SMILES: [Ce]12345([N](O3)(c3c(CN(Cc6ccccc6[N]1(O4)C(C)(C)C)Cc1ccccc1[N]2(O5)C(C)(C)C)cccc3)C(C)(C)C)=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Cs]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• 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: 11.767 ± 0.0005 Å
• b: 11.964 ± 0.0006 Å
• c: 25.5445 ± 0.0012 Å
• α: 95.034 ± 0.002°
• β: 95.122 ± 0.002°
• γ: 117.863 ± 0.001°
• Cell volume: 3132.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No