Information card for entry 4302876

Structure parameters

• Formula: C42 H61 Cl2 N O2 S Ti
• Calculated formula: C42 H61 Cl2 N O2 S Ti
• SMILES: [Ti]123([S](c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@H]1[C@H]([NH]3Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC1)(Cl)Cl.[Ti]123([S](c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@@H]1[C@@H]([NH]3Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)CCCC1)(Cl)Cl.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis, Structure, and Olefin Polymerization Activity of Titanium Complexes Bearing Asymmetric Tetradentate [OSNO]-Type Bis(phenolato) Ligands
• Authors of publication: Geert-Jan M. Meppelder; Hong-Tao Fan; Thomas P. Spaniol; Jun Okuda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7378 - 7388
• a: 20.146 ± 0.005 Å
• b: 14.111 ± 0.004 Å
• c: 31.12 ± 0.009 Å
• α: 90°
• β: 105.526 ± 0.006°
• γ: 90°
• Cell volume: 8524 ± 4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0962
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No