Information card for entry 4085176

Structure parameters

• Formula: C53 H77 N2 P2 Sc
• Calculated formula: C53 H77 N2 P2 Sc
• SMILES: [Sc]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Pc1c(cccc1C(C)C)C(C)C)Pc1c(cccc1C(C)C)C(C)C
• 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: 12.026 ± 0.005 Å
• b: 19.759 ± 0.008 Å
• c: 20.811 ± 0.008 Å
• α: 90°
• β: 91.412 ± 0.007°
• γ: 90°
• Cell volume: 4944 ± 3 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: 0.2343
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No