Information card for entry 4120881

Structure parameters

• Formula: C90 H136 N8 P2 Sc2
• Calculated formula: C90 H136 N8 P2 Sc2
• SMILES: CC1=CC(C)=[N]([Sc]23(N1c1c(cccc1C(C)C)C(C)C)N(C3=[P](c1c(cccc1C)C)[Sc]13([N](=C(C)C=C(C)N1CCN(C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C3=[P]2c1c(C)cccc1C)C(C)(C)C)C(C)(C)C)CCN(C(C)C)C(C)C.c1ccccc1C.c1ccccc1C
• 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: 17.7351 ± 0.0019 Å
• b: 14.0886 ± 0.0015 Å
• c: 19.026 ± 0.002 Å
• α: 90°
• β: 102.052 ± 0.002°
• γ: 90°
• Cell volume: 4649.1 ± 0.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1688
• 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