Information card for entry 7228989

Structure parameters

• Formula: C75 H111 Cl6 N O3 Ti3
• Calculated formula: C75 H111 Cl6 N O3 Ti3
• SMILES: [Ti]1234(Cl)(Cl)(Oc5c(CN(Cc6c(O[Ti]789%10(Cl)(Cl)[c]%11([c]7([c]8([c]9([c]%10%11C)C)C)C)C)c(cc(c6)C(C)(C)C)C(C)(C)C)Cc6c(O[Ti]789%10(Cl)(Cl)[c]%11([c]7([c]8([c]9([c]%10%11C)C)C)C)C)c(cc(c6)C(C)(C)C)C(C)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 17.5836 ± 0.0009 Å
• b: 22.4075 ± 0.001 Å
• c: 21.6663 ± 0.001 Å
• α: 90°
• β: 94.814 ± 0.004°
• γ: 90°
• Cell volume: 8506.5 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1382
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No