Information card for entry 4327791

Structure parameters

• Common name: [C8H14[OSSO]Ti(u-Cl)]2
• Chemical name: [C8H14[OSSO]Ti(u-Cl)]2
• Formula: C82 H130 Cl2 O4 S4 Ti2
• Calculated formula: C82 H130 Cl2 O4 S4 Ti2
• SMILES: [C@H]12CCCCCC[C@H]2[S]2[Ti]34(Oc5c(C[S]13)cc(cc5C(C)(C)C)C(C)(C)C)([Cl][Ti]135(Oc6c(C[S]3[C@H]3[C@@H](CCCCCC3)[S]5Cc3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)[Cl]4)Oc1c(C2)cc(cc1C(C)(C)C)C(C)(C)C.CCCCCC.[C@@H]12CCCCCC[C@@H]2[S]2[Ti]34(Oc5c(C[S]13)cc(cc5C(C)(C)C)C(C)(C)C)([Cl][Ti]135(Oc6c(C[S]3[C@@H]3[C@H](CCCCCC3)[S]5Cc3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)[Cl]4)Oc1c(C2)cc(cc1C(C)(C)C)C(C)(C)C.CCCCCC
• Title of publication: Titanium Complexes Supported by an [OSSO]-Type Bis(phenolato) Ligand Based on a trans-Cyclooctanediyl Platform: Synthesis, Structures, and 1-Hexene Polymerization
• Authors of publication: Norio Nakata; Tomoyuki Toda; Tsukasa Matsuo; Akihiko Ishii
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 274 - 281
• a: 27.067 ± 0.004 Å
• b: 18.036 ± 0.003 Å
• c: 17.145 ± 0.003 Å
• α: 90°
• β: 93.44 ± 0.002°
• γ: 90°
• Cell volume: 8355 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No