Information card for entry 4085786

Structure parameters

• Common name: (PNP-tBu)ScNp2
• Formula: C32 H64 N P2 Sc
• Calculated formula: C32 H64 N P2 Sc
• SMILES: C(C(C)(C)C)[Sc]12(CC(C)(C)C)n3c(C[P]1(C(C)(C)C)C(C)(C)C)ccc3C[P]2(C(C)(C)C)C(C)(C)C
• 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: 15.2218 ± 0.0005 Å
• b: 11.6604 ± 0.0004 Å
• c: 21.0181 ± 0.0008 Å
• α: 90°
• β: 108.445 ± 0.002°
• γ: 90°
• Cell volume: 3538.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No