Information card for entry 4120890

Structure parameters

• Formula: C86 H122 N6 P2 Sc2
• Calculated formula: C86 H122 N6 P2 Sc2
• SMILES: [Sc]12345([P]([Sc]678([C](C6)(=[CH]7Cc6ccccc6)P1c1c(cccc1C)C)[N](=C(C)C=C(N8CCN(C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)([C]3(C5)=[CH]4Cc1ccccc1)c1c(cccc1C)C)[N](=C(C)C=C(N2CCN(C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 11.9782 ± 0.001 Å
• b: 13.6314 ± 0.0011 Å
• c: 26.828 ± 0.002 Å
• α: 84.694 ± 0.002°
• β: 87.466 ± 0.002°
• γ: 70.1 ± 0.002°
• Cell volume: 4100.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No