Information card for entry 1549910

Structure parameters

• Formula: C62 H100 Br4 Ce2 Li2 N6 O4
• Calculated formula: C62 H100 Br4 Ce2 Li2 N6 O4
• 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: 14.083 ± 0.0003 Å
• b: 17.4883 ± 0.0002 Å
• c: 15.0209 ± 0.0002 Å
• α: 90°
• β: 99.155 ± 0.002°
• γ: 90°
• Cell volume: 3652.34 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No