Information card for entry 7027024

Structure parameters

• Common name: TiF2(salen)
• Formula: C16 H14 F2 N2 O2 Ti
• Calculated formula: C16 H14 F2 N2 O2 Ti
• SMILES: [Ti]123(F)(F)[N](=Cc4c(O2)cccc4)CC[N]1=Cc1ccccc1O3
• Title of publication: Halide titanium(IV) Schiff base complexes; fluoride and bromide derivatives and evidence for a new seven-coordinate chloride intermediate
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Kelly, David G.; Toner, Andrew J.; Walker, Neil M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 20
• Pages of publication: 3489
• a: 14.285 ± 0.002 Å
• b: 8.881 ± 0.003 Å
• c: 12.3799 ± 0.0011 Å
• α: 90°
• β: 109.733 ± 0.009°
• γ: 90°
• Cell volume: 1478.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.0705
• Goodness-of-fit parameter for all reflections: 0.959
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No