Information card for entry 4085180

Structure parameters

• Formula: C76 H110 N5 P Sc2
• Calculated formula: C76 H110 N5 P Sc2
• SMILES: [Sc]123(P(c4c(cccc4C(C)C)C(C)C)[Sc]45(N(C(=CC(=[N]5c5c(cccc5C(C)C)C(C)C)C)C)c5c(cccc5C(C)C)C(C)C)C[C]14=[N]3C(C)(C)C)[N](=C(C)C=C(N2c1c(cccc1C(C)C)C(C)C)C)c1c(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: 13.267 ± 0.002 Å
• b: 15.031 ± 0.002 Å
• c: 23.008 ± 0.005 Å
• α: 103.167 ± 0.004°
• β: 97.861 ± 0.004°
• γ: 110.238 ± 0.003°
• Cell volume: 4073.4 ± 1.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1248
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No