Information card for entry 7017250

Structure parameters

• Formula: C18 H13 Cl2 N2 O Ti
• Calculated formula: C18 H13 Cl2 N2 O Ti
• SMILES: [Ti]12345(n6c(nc7c6cccc7)c6c(O1)cccc6)(Cl)(Cl)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Syntheses, reactions, and ethylene polymerization of half-sandwich titanium complexes containing salicylbenzoxazole and salicylbenzothiazole ligands.
• Authors of publication: Shi, Xiao-Chao; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 44
• Pages of publication: 11914 - 11919
• a: 10.55 ± 0.004 Å
• b: 13.034 ± 0.005 Å
• c: 12.051 ± 0.005 Å
• α: 90°
• β: 93.628 ± 0.005°
• γ: 90°
• Cell volume: 1653.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0582
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No