Information card for entry 2241959

Structure parameters

• Chemical name: Chlorido[dimethylbis(η^5^-tetramethylcyclopentadienyl)silane](trifluoromethanesulfonato-κ<i>O</i>)titanium(IV)
• Formula: C21 H30 Cl F3 O3 S Si Ti
• Calculated formula: C21 H30 Cl F3 O3 S Si Ti
• SMILES: [c]12([c]3([c]4([c]5([c]61[Si](C)(C)[c]17[c]8([c]9([c]%10([c]1(C)[Ti]23456789%10(Cl)OS(=O)(=O)C(F)(F)F)C)C)C)C)C)C)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: 10.0958 ± 0.0003 Å
• b: 15.8656 ± 0.0005 Å
• c: 14.5544 ± 0.0005 Å
• α: 90°
• β: 91.9841 ± 0.0008°
• γ: 90°
• Cell volume: 2329.87 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0851
• 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