Information card for entry 4118982

Structure parameters

• Formula: C44 H64 N3 P2 Sc
• Calculated formula: C44 H64 N3 P2 Sc
• SMILES: [Sc]123([P](C(C)C)(C(C)C)c4cc(C)ccc4N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)([n]1c3cc(C)cc1)Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Evidence for the Existence of Terminal Scandium Imidos: Mechanistic Studies Involving Imido-Scandium Bond Formation and C-H Activation Reactions
• Authors of publication: Benjamin F. Wicker; Hongjun Fan; Anne K. Hickey; Marco G. Crestani; Jennifer Scott; Maren Pink; Daniel J. Mindiola
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20081 - 20096
• a: 10.871 ± 0.0018 Å
• b: 12.1829 ± 0.0018 Å
• c: 17.163 ± 0.003 Å
• α: 84.857 ± 0.003°
• β: 88.537 ± 0.003°
• γ: 65.067 ± 0.003°
• Cell volume: 2052.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No