Information card for entry 4068069

Structure parameters

• Formula: C11 H10 F3 N3 Ti
• Calculated formula: C11 H10 F3 N3 Ti
• SMILES: [Ti]12345678(N=N#N)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)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: 8.5499 ± 0.0005 Å
• b: 11.5056 ± 0.0007 Å
• c: 11.6973 ± 0.0007 Å
• α: 90°
• β: 92.589 ± 0.001°
• γ: 90°
• Cell volume: 1149.51 ± 0.12 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No