Information card for entry 4516090

Structure parameters

• Formula: C36 H48 Cl2 O2 S2 Ti
• Calculated formula: C36 H48 Cl2 O2 S2 Ti
• SMILES: [Ti]123([S](c4c([S]1Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cccc4)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)(Cl)Cl
• Title of publication: Phenylene-Bridged OSSO-Type Titanium Complexes in the Polymerization of Ethylene and Propylene.
• Authors of publication: Lapenta, Rosita; Buonerba, Antonio; Luciano, Ermanno; Della Monica, Francesco; De Nisi, Assunta; Monari, Magda; Grassi, Alfonso; Capacchione, Carmine; Milione, Stefano
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 11608 - 11616
• a: 14.2494 ± 0.0006 Å
• b: 15.1062 ± 0.0007 Å
• c: 17.1323 ± 0.0007 Å
• α: 90°
• β: 101.223 ± 0.003°
• γ: 90°
• Cell volume: 3617.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1723
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No