Information card for entry 4304269

Structure parameters

• Formula: C22 H40 F4 N4 Ti
• Calculated formula: C22 H40 F4 N4 Ti
• SMILES: [Ti](F)(F)(F)(F)(=C1N(C(=C(C)N1C(C)C)C)C(C)C)=C1N(C(=C(C)N1C(C)C)C)C(C)C
• Title of publication: Preparation of Ti(IV) Fluoride N-Heterocyclic Carbene Complexes
• Authors of publication: Grigory B. Nikiforov; Herbert W. Roesky; Peter G. Jones; Jörg Magull; Arne Ringe; Rainer B. Oswald
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2171 - 2179
• a: 14.321 ± 0.0006 Å
• b: 12.2112 ± 0.0004 Å
• c: 15.0316 ± 0.0004 Å
• α: 90°
• β: 104.688 ± 0.004°
• γ: 90°
• Cell volume: 2542.77 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No