Information card for entry 7114337

Structure parameters

• Formula: C9 H18 Cl3 N O Ti
• Calculated formula: C9 H18 Cl3 N O Ti
• SMILES: [Ti]1(Cl)(Cl)(Cl)O[N]21C(CCCC2(C)C)(C)C
• Title of publication: Synthesis and molecular structure of titanium complexes containing a reduced TEMPO radical
• Authors of publication: Mahanthappa, Mahesh K.; Huang, Kuo-Wei; Cole, Adam P.; Waymouth, Robert M.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 502
• a: 8.796 ± 0.001 Å
• b: 12.27 ± 0 Å
• c: 12.56 ± 0 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1355.56 ± 0.15 ų
• Cell temperature: 273.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 0.741
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No