Information card for entry 1566111

Structure parameters

• Formula: C132 H180 Ce4 Cs4 N16 O16
• Calculated formula: C132 H180 Ce4 Cs4 N16 O16
• SMILES: [Ce]123456[O]7[N]4(c4c(CN8Cc9ccccc9[N]5([O]1[Cs]159%10[O]%113[Cs]3%12%13([O]2[N]6(c2c(C8)cccc2)C(C)(C)C)[O]2[Ce]68%14%15%16[O]%17[Cs]%18%19%20([O]38[Cs]37%11([O]6[N]%15(c6c(CN(Cc7ccccc7[N]%14%17C(C)(C)C)Cc7ccccc7[N]2%16C(C)(C)C)cccc6)C(C)(C)C)[O]2[Ce]678%11([O]%19[N]7(c7c(CN(Cc%14ccccc%14[N]8([O]96)C(C)(C)C)Cc6ccccc6[N]2%11C(C)(C)C)cccc7)C(C)(C)C)[O]%10%203)[O]2[Ce]3678([O]1[N]6(c1c(CN(Cc6ccccc6[N]27C(C)(C)C)Cc2ccccc2[N]8([O]%123)C(C)(C)C)cccc1)C(C)(C)C)[O]5%13%18)C(C)(C)C)cccc4)C(C)(C)C
• Title of publication: Electronic structure studies reveal 4f/5d mixing and its effect on bonding characteristics in Ce-imido and -oxo complexes
• Authors of publication: Moreau, Liane M.; Lapsheva, Ekaterina; Amaro-Estrada, Jorge I.; Gau, Michael R.; Carroll, Patrick J.; Manor, Brian C.; Qiao, Yusen; Yang, Qiaomu; Lukens, Wayne W.; Sokaras, Dimosthenis; Schelter, Eric J.; Maron, Laurent; Booth, Corwin H.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 23.7065 ± 0.0016 Å
• b: 37.202 ± 0.003 Å
• c: 39.448 ± 0.003 Å
• α: 90°
• β: 90.029 ± 0.002°
• γ: 90°
• Cell volume: 34790 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1634
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No