Information card for entry 1549911

Structure parameters

• Formula: C70 H105 Ce N8 O3 S2
• Calculated formula: C70 H105 Ce N8 O3 S2
• SMILES: [Ce]123(S/C(=N\C(C)(C)C)c4n(cc[n+]4C(C)C)c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)(S/C(=N\C(C)(C)C)c1n(cc[n+]1C(C)C)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Oc1c(N2C=3N(C=C2)C(C)C)cc(cc1C(C)(C)C)C(C)(C)C
• 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: 16.491 ± 0.0003 Å
• b: 25.6698 ± 0.0004 Å
• c: 18.9736 ± 0.0004 Å
• α: 90°
• β: 100.574 ± 0.002°
• γ: 90°
• Cell volume: 7895.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No