Information card for entry 4085791

Structure parameters

• Common name: (PNP-tBu)ScNHAr(DMAP)2
• Formula: C55 H77 N6 P2 Sc
• Calculated formula: C55 H77 N6 P2 Sc
• SMILES: c1cc(cc[n]1[Sc]12(c3c(c4cc(C)cc(c4N1)c1ccccc1)cccc3)([n]1ccc(cc1)N(C)C)n1c(C[P]2(C(C)(C)C)C(C)(C)C)ccc1C[P](C(C)(C)C)C(C)(C)C)N(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: 23.181 ± 0.0009 Å
• b: 22.51 ± 0.0008 Å
• c: 25.2361 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13168.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0991
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No