Information card for entry 4085177

Structure parameters

• Formula: C87 H117 N4 O4 P Sc2
• Calculated formula: C87 H117 N4 O4 P Sc2
• SMILES: [Sc]123(P([Sc]45(N(C(=CC(=[N]4c4c(cccc4C(C)C)C(C)C)C)C)c4c(cccc4C(C)C)C(C)C)[O]3C(=[O]5)CC(=O)O2)c2c(cccc2C(C)C)C(C)C)N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: A Scandium Complex Bearing Both Methylidene and Phosphinidene Ligands: Synthesis, Structure, and Reactivity
• Authors of publication: Zhou, Jiliang; Li, Tengfei; Maron, Laurent; Leng, Xuebing; Chen, Yaofeng
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 470
• a: 14.822 ± 0.003 Å
• b: 15.645 ± 0.004 Å
• c: 18.949 ± 0.004 Å
• α: 113.854 ± 0.004°
• β: 92.66 ± 0.004°
• γ: 99.346 ± 0.004°
• Cell volume: 3934.7 ± 1.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1744
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No