Information card for entry 4508112

Structure parameters

• Common name: C8H14[OSSO]TaCl3
• Chemical name: C8H14[OSSO]TaCl3
• Formula: C44 H64 Cl3 O2 S2 Ta
• Calculated formula: C44 H64 Cl3 O2 S2 Ta
• SMILES: [Ta]123([S]([C@@H]4[C@@H]([S]1Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)CCCCCC4)Cc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)(Cl)(Cl)Cl.c1ccccc1
• Title of publication: Synthesis, Structure, and 1-Hexene Polymerization Catalytic Ability of Group 5 Metal Complexes Incorporating an [OSSO]-Type Ligand
• Authors of publication: Toda, Tomoyuki; Nakata, Norio; Matsuo, Tsukasa; Ishii, Akihiko
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1764
• a: 14.0634 ± 0.0012 Å
• b: 11.496 ± 0.001 Å
• c: 14.0371 ± 0.0012 Å
• α: 90°
• β: 101.661 ± 0.0014°
• γ: 90°
• Cell volume: 2222.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No