Information card for entry 8101966

Structure parameters

• Chemical name: bis(pentamethylcyclopentadienyl)difluorotitanum(IV)
• Formula: C20 H30 F2 Ti
• Calculated formula: C20 H30 F2 Ti
• SMILES: [Ti]12345678(F)(F)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Crystal structure of bis(pentamethylcyclopentadienyl)difluorotitanum (IV), Ti[C~5~(CH~3~)~5~]~2~F~2~
• Authors of publication: Nuss, H.; Jansen, M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 206 - 208
• a: 15.8806 ± 0.0015 Å
• b: 15.1194 ± 0.0014 Å
• c: 16.0682 ± 0.0015 Å
• α: 90°
• β: 109.575 ± 0.003°
• γ: 90°
• Cell volume: 3635.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No