Information card for entry 4068070

Structure parameters

• Formula: C11 H10 Cl F3 Ti
• Calculated formula: C10.855 H10 Cl1.145 F3 Ti
• SMILES: [Ti]12345678(Cl)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]8[cH]6[cH]71)C(F)(F)F
• Title of publication: Titanium(IV) Trifluoromethyl Complexes: New Perspectives on Bonding from Organometallic Fluorocarbon Chemistry
• Authors of publication: Taw, Felicia L.; Clark, Aurora E.; Mueller, Alexander H.; Janicke, Michael T.; Cantat, Thibault; Scott, Brian L.; Hay, P. Jeffrey; Hughes, Russell P.; Kiplinger, Jaqueline L.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1484
• a: 6.929 ± 0.0015 Å
• b: 12.277 ± 0.002 Å
• c: 13.134 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1117.3 ± 0.4 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No