Information card for entry 7228986

Structure parameters

• Formula: C60 H81 Cl6 N O3 Ti3
• Calculated formula: C60 H81 Cl6 N O3 Ti3
• SMILES: C(c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Ti]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(Cl)Cl)N(Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Ti]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(Cl)Cl)Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Ti]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(Cl)Cl
• Title of publication: Synthesis and structural analysis of aryloxo-modified trinuclear half-titanocenes, and their use as catalyst precursors for ethylene polymerisation
• Authors of publication: Yan, Qing; Tsutsumi, Ken; Nomura, Kotohiro
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 66
• Pages of publication: 41345
• a: 24.4075 ± 0.0013 Å
• b: 24.4075 ± 0.0013 Å
• c: 23.4369 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12091.4 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No