Information card for entry 4085178

Structure parameters

• Formula: C72 H101 N4 P S2 Sc2
• Calculated formula: C72 H101 N4 P S2 Sc2
• SMILES: [Sc]123([S]4[Sc]5(N(C(=CC(=[N]5c5c(cccc5C(C)C)C(C)C)C)C)c5c(cccc5C(C)C)C(C)C)(P2c2c(cccc2C(C)C)C(C)C)[S]3C4=C)N(C(=CC(=[N]1c1c(cccc1C(C)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: 14.3427 ± 0.0019 Å
• b: 20.817 ± 0.003 Å
• c: 24.445 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7298.6 ± 1.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No