Information card for entry 7120564

Structure parameters

• Formula: C90 H102 N4 Y2
• Calculated formula: C90 H102 N4 Y2
• Title of publication: Activation of C‒H bonds by rare-earth metallocene-butyl complexes
• Authors of publication: Layfield, Richard; Day, Benjamin M. Morgan; Guo, Fu-Sheng; Pugh, Thomas; Grindell, Richard
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 15.5723 ± 0.0008 Å
• b: 12.8913 ± 0.0008 Å
• c: 37.4502 ± 0.0014 Å
• α: 90°
• β: 90.982 ± 0.004°
• γ: 90°
• Cell volume: 7516.9 ± 0.7 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1332
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No