Information card for entry 7228988

Structure parameters

• Formula: C47 H60 Cl3 N O3 Ti2
• Calculated formula: C47 H60 Cl3 N O3 Ti2
• SMILES: [Ti]1234(Cl)(Cl)(Oc5c(CN6Cc7c(O[Ti]89%10%11(Cl)(Oc%12c(C6)cc(cc%12C)C)[c]6([c]8([c]9([c]%10([c]%116C)C)C)C)C)c(cc(c7)C)C)cc(cc5C)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: 14.275 ± 0.007 Å
• b: 22.52 ± 0.01 Å
• c: 14.984 ± 0.007 Å
• α: 90°
• β: 100.408 ± 0.006°
• γ: 90°
• Cell volume: 4738 ± 4 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No