Information card for entry 7105342

Structure parameters

• Common name: Sodium-oxo-bis(pentamethylcylopentadienyl)- (trifluoroethenyl)titanate(IV)
• Chemical name: Sodium-oxo-bis(pentamethylcylopentadienyl)- (trifluoroethenyl)titanate(IV)
• Formula: C34 H54 F3 Na O4 Ti
• Calculated formula: C34 H54 F3 Na O4 Ti
• SMILES: [Ti]123456789(C(=C(F)[F][Na](O9)([O]9CCCC9)([O]9CCCC9)[O]9CCCC9)F)([c]9([c]5([c]6([c]7([c]89C)C)C)C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis and reactions of hydroxobis(eta5-pentamethylcyclopenta-dienyl)(trifluoroethenyl)titanium(IV).
• Authors of publication: Kickbusch, Rainer; Lentz, Dieter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 2118 - 2120
• a: 9.0526 ± 0.0017 Å
• b: 14.71 ± 0.003 Å
• c: 26.01 ± 0.005 Å
• α: 90°
• β: 93.099 ± 0.004°
• γ: 90°
• Cell volume: 3458.5 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No