Information card for entry 7228987

Structure parameters

• Formula: C81 H129 N O3 Ti3
• Calculated formula: C81 H129 N O3 Ti3
• SMILES: [Ti]1234(Oc5c(CN(Cc6cc(cc(c6O[Ti]6789(C)(C)[c]%10([c]6([c]7([c]8([c]9%10C)C)C)C)C)C(C)(C)C)C(C)(C)C)Cc6cc(cc(c6O[Ti]6789(C)(C)[c]%10([c]6([c]7([c]8([c]9%10C)C)C)C)C)C(C)(C)C)C(C)(C)C)cc(cc5C(C)(C)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: 19.9129 ± 0.0004 Å
• b: 19.9654 ± 0.0003 Å
• c: 20.169 ± 0.0004 Å
• α: 90°
• β: 98.7979 ± 0.0019°
• γ: 90°
• Cell volume: 7924.2 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No