Information card for entry 7228985

Structure parameters

• Formula: C42 H45 Cl6 N O3 Ti3
• Calculated formula: C42 H45 Cl6 N O3 Ti3
• SMILES: C(c1c(c(cc(c1)C)C)O[Ti]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(Cl)Cl)N(Cc1c(c(cc(c1)C)C)O[Ti]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(Cl)Cl)Cc1c(c(cc(c1)C)C)O[Ti]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(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: 16.059 ± 0.002 Å
• b: 16.059 ± 0.002 Å
• c: 63.922 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14276 ± 3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No