Information card for entry 4120886

Structure parameters

• Formula: C45 H58 N7 Sc
• Calculated formula: C45 H58 N7 Sc
• SMILES: [Sc]123(N(C(=CC(=[N]1CCN(C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1
• Title of publication: Versatile Reactivity of a Four-Coordinate Scandium Phosphinidene Complex: Reduction, Addition, and CO Activation Reactions
• Authors of publication: Yingdong Lv; Christos E. Kefalidis; Jiliang Zhou; Laurent Maron; Xuebing Leng; Yaofeng Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14784 - 14796
• a: 13.7662 ± 0.0016 Å
• b: 18.35 ± 0.002 Å
• c: 18.655 ± 0.002 Å
• α: 95.579 ± 0.002°
• β: 111.436 ± 0.002°
• γ: 103.964 ± 0.002°
• Cell volume: 4166.2 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No