Information card for entry 8000138

Structure parameters

• Formula: C22 H27 Cl N2 O Ti
• Calculated formula: C22 H27 Cl N2 O Ti
• SMILES: [Ti]12345(Cl)(n6cccc6CN1c1ccc(OC)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Olefin Polymerization Catalyst Derived by Activation of a Neutral Monoalkyl Titanium Complex with an Aminopyrrole Ligand Using Triisobutylaluminum and Trityl Borate
• Authors of publication: Yasumoto, Takahiro; Yamagata, Tsuneaki; Mashima, Kazushi
• Journal of publication: Chemistry Letters
• Year of publication: 2007
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1030
• a: 7.351 ± 0.004 Å
• b: 22.339 ± 0.014 Å
• c: 24.788 ± 0.012 Å
• α: 90°
• β: 92.31 ± 0.04°
• γ: 90°
• Cell volume: 4067 ± 4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1817
• Residual factor for significantly intense reflections: 0.1493
• Weighted residual factors for significantly intense reflections: 0.3935
• Weighted residual factors for all reflections included in the refinement: 0.4082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No