Information card for entry 7710738

Structure parameters

• Formula: C30 H61 O2 P2 Sc Si2
• Calculated formula: C30 H61 O2 P2 Sc Si2
• SMILES: [Sc]12([P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Scandium, Titanium and Vanadium Complexes Supported by PCP-type Pincer Ligands: Synthesis, Structure, and Styrene Polymerization Activity
• Authors of publication: Zhang, Jiayu; Huang, Wenshuang; Han, Kailing; Song, Guoyong; Hu, Shaowei
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 16.3488 ± 0.0009 Å
• b: 13.2688 ± 0.0008 Å
• c: 16.9093 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3668.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No