Information card for entry 4085787

Structure parameters

• Common name: (PNP-Cy)ScCl2
• Formula: C60 H100 Cl4 N2 P4 Sc2
• Calculated formula: C60 H100 Cl4 N2 P4 Sc2
• Title of publication: C‒H Bond Activations by Monoanionic, PNP-Supported Scandium Dialkyl Complexes
• Authors of publication: Levine, Daniel S.; Tilley, T. Don; Andersen, Richard A.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4647
• a: 15.4534 ± 0.0009 Å
• b: 14.4104 ± 0.0008 Å
• c: 30.3498 ± 0.0018 Å
• α: 90°
• β: 104.156 ± 0.002°
• γ: 90°
• Cell volume: 6553.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No