Information card for entry 7016426

Structure parameters

• Formula: C12 H19 Cl3 N2 Ti
• Calculated formula: C12 H19 Cl3 N2 Ti
• SMILES: [Ti]12(Cl)(Cl)(Cl)[N](Cc3c2c(ccc3)C[N]1(C)C)(C)C
• Title of publication: Mono N,C,N-pincer complexes of titanium, vanadium and niobium. Synthesis, structure and catalytic activity in olefin polymerisation.
• Authors of publication: Chuchuryukin, Alexey V.; Huang, Rubin; van Faassen, Ernst E.; van Klink, Gerard P. M.; Lutz, Martin; Chadwick, John C.; Spek, Anthony L.; van Koten, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 8887 - 8895
• a: 6.6826 ± 0.0003 Å
• b: 13.6265 ± 0.0007 Å
• c: 17.6772 ± 0.0013 Å
• α: 90°
• β: 111.916 ± 0.002°
• γ: 90°
• Cell volume: 1493.36 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.021
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No