Information card for entry 2011917

Structure parameters

• Chemical name: {N-[2-(η^5^-cyclopentadienyl)ethyl]-4-toluenesulfonamido-N,O} (tetrahydrofuran-O)bis(trifluoromethanesulfonato-O)titanium(II)
• Formula: C20 H23 F6 N O9 S3 Ti
• Calculated formula: C20 H23 F6 N O9 S3 Ti
• SMILES: [Ti]12([O]3CCCC3)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([cH]34)([cH]35)([cH]43)([cH]34)[c]45CCN1S(=O)(=[O]2)c1ccc(cc1)C
• Title of publication: {<i>N</i>-[2-(η^5^-Cyclopentadienyl)ethyl]-4-toluenesulfonamido-<i>N</i>,<i>O</i>}(tetrahydrofuran-<i>O</i>)bis(trifluoromethanesulfonato-<i>O</i>)titanium(II)
• Authors of publication: Lensink, Cornelis; Gainsford, Graeme J.; Baxter, Neville I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 366 - 367
• a: 20.674 ± 0.007 Å
• b: 7.653 ± 0.002 Å
• c: 19.211 ± 0.006 Å
• α: 90°
• β: 116.939 ± 0.004°
• γ: 90°
• Cell volume: 2709.7 ± 1.4 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 7
• 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: 0.088
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes