Information card for entry 2241958

Structure parameters

• Chemical name: [Dimethylbis(η^5^-tetramethylcyclopentadienyl)silane](trifluoromethanesulfonato-κ^2^<i>O</i>,<i>O</i>')titanium(III) toluene monosolvate
• Formula: C28 H38 F3 O3 S Si Ti
• Calculated formula: C28 H38 F3 O3 S Si Ti
• SMILES: C(F)(F)(F)S1(=[O][Ti]23456789%10([c]%11([c]3([c]4([c]5([c]2%11C)C)C)C)[Si]([c]27[c]8([c]9([c]%10([c]62C)C)C)C)(C)C)O1)=O.c1(ccccc1)C
• Title of publication: Crystal structures of two <i>ansa</i>-titanocene trifluoromethanesulfonate complexes bearing the Me~2~Si(C~5~Me~4~)~2~ ligand
• Authors of publication: Kessler, Monty; Godemann, Christian; Spannenberg, Anke; Beweries, Torsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1833 - 1835
• a: 8.9431 ± 0.0002 Å
• b: 12.3682 ± 0.0003 Å
• c: 13.886 ± 0.0003 Å
• α: 66.795 ± 0.001°
• β: 85.501 ± 0.001°
• γ: 86.367 ± 0.001°
• Cell volume: 1406.44 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes