Information card for entry 4085784

Structure parameters

• Common name: ScNp3(thf)2
• Formula: C23 H49 O2 Sc
• Calculated formula: C23 H49 O2 Sc
• SMILES: C(C(C)(C)C)[Sc](CC(C)(C)C)(CC(C)(C)C)([O]1CCCC1)[O]1CCCC1
• 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: 10.0932 ± 0.0005 Å
• b: 17.2222 ± 0.0008 Å
• c: 14.5726 ± 0.0006 Å
• α: 90°
• β: 93.76 ± 0.002°
• γ: 90°
• Cell volume: 2527.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No