Information card for entry 1549913

Structure parameters

• Formula: C76 H99 Ce N6 O9
• Calculated formula: C73 H102 Ce N6 O9
• SMILES: [Ce]123(Oc4c([n+]5c(n(cc5)C(C)C)C(=O)O1)cc(cc4C(C)(C)C)C(C)(C)C)(Oc1c(n4c([n+](cc4)C(C)C)C(=O)O2)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(n2c([n+](cc2)C(C)C)C(=O)O3)cc(cc1C(C)(C)C)C(C)(C)C.C(CC)CCC.Cc1ccccc1
• 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: 15.9574 ± 0.0007 Å
• b: 17.7857 ± 0.0004 Å
• c: 17.8098 ± 0.0005 Å
• α: 62.686 ± 0.002°
• β: 69.389 ± 0.003°
• γ: 77.518 ± 0.003°
• Cell volume: 4194.6 ± 0.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 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: 0.1098
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2589
• Weighted residual factors for all reflections included in the refinement: 0.2718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No