Information card for entry 1549912

Structure parameters

• Formula: C77 H93 Ce N6 O9
• Calculated formula: C72 H107 Ce N6 O9
• SMILES: [Ce]123(Oc4c(n5c([n+](C(C)(C)C)cc5)C(=O)O1)cc(cc4C(C)(C)C)C(C)(C)C)(Oc1c([n+]4c(n(cc4)C(C)(C)C)C(=O)O3)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(n3c([n+](cc3)C(C)(C)C)C(=O)O2)cc(cc1C(C)(C)C)C(C)(C)C.CCCCCC
• Title of publication: Selective and catalytic carbon dioxide and heteroallene activation mediated by cerium N-heterocyclic carbene complexes.
• Authors of publication: Arnold, Polly L.; Kerr, Ryan W. F.; Weetman, Catherine; Docherty, Scott R.; Rieb, Julia; Cruickshank, Faye L.; Wang, Kai; Jandl, Christian; McMullon, Max W.; Pöthig, Alexander; Kühn, Fritz E; Smith, Andrew D.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 42
• Pages of publication: 8035 - 8045
• a: 17.1931 ± 0.0006 Å
• b: 18.0941 ± 0.0005 Å
• c: 18.142 ± 0.0005 Å
• α: 60.078 ± 0.003°
• β: 63.808 ± 0.003°
• γ: 83.013 ± 0.003°
• Cell volume: 4353.9 ± 0.3 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No