Information card for entry 2013055

Structure parameters

• Chemical name: Dichloro-{N-[3-(η^5^-cyclopentadienyl)propyl]-4-toluenesulfonamido- κ^2^N,O}titanium(IV)
• Formula: C15 H17 Cl2 N O2 S Ti
• Calculated formula: C15 H17 Cl2 N O2 S Ti
• SMILES: [Ti]12(Cl)(Cl)([cH]34)([cH]35)([cH]43)([cH]34)[c]45CCCN1S(=O)(=[O]2)c1ccc(cc1)C
• Title of publication: Dichloro{<i>N</i>-[3-(η^5^-cyclopentadienyl)propyl]-4-toluenesulfonamido-κ^2^<i>N</i>,<i>O</i>}titanium(IV)
• Authors of publication: Lensink, Cornelis; Gainsford, Graeme J.; Brandsma, Menno J. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m529 - m530
• a: 16.986 ± 0.003 Å
• b: 7.441 ± 0.002 Å
• c: 13.488 ± 0.005 Å
• α: 90°
• β: 104.009 ± 0.006°
• γ: 90°
• Cell volume: 1654.1 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes