Information card for entry 1549914

Structure parameters

• Formula: C84 H105 Ce N6 O3
• Calculated formula: C84 H105 Ce N6 O3
• SMILES: [Ce]123(Oc4c(N5C=1N(C=C5)c1c(cc(cc1C)C)C)cc(C(C)(C)C)cc4C(C)(C)C)(Oc1c(N4C=2N(C=C4)c2c(cc(cc2C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(N2C=3N(C=C2)c2c(cc(cc2C)C)C)cc(cc1C(C)(C)C)C(C)(C)C.c1ccccc1
• 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: 12.6458 ± 0.0002 Å
• b: 24.6116 ± 0.0004 Å
• c: 24.4523 ± 0.0004 Å
• α: 90°
• β: 93.8 ± 0.001°
• γ: 90°
• Cell volume: 7593.6 ± 0.2 ų
• Cell temperature: 120.01 ± 0.13 K
• Ambient diffraction temperature: 120.01 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No