Information card for entry 4120882

Structure parameters

• Formula: C74 H116 N6 O2 P2 Sc2
• Calculated formula: C74 H116 N6 O2 P2 Sc2
• SMILES: [Sc]123(O[Sc]4([N](=C(C)C=C(N4CCN(C(C)C)C(C)C)C)c4c(cccc4C(C)C)C(C)C)C4P(P(C=4O3)c3c(cccc3C)C)c3c(cccc3C)C)[N](=C(C)C=C(N1CC[N]2(C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.CCCCCC
• 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: 14.1879 ± 0.0003 Å
• b: 14.7284 ± 0.0004 Å
• c: 22.4285 ± 0.0006 Å
• α: 81.395 ± 0.002°
• β: 87.892 ± 0.002°
• γ: 64.819 ± 0.002°
• Cell volume: 4191.7 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No