Information card for entry 4077914

Structure parameters

• Formula: C22 H31 Cl2 N5 Ti
• Calculated formula: C22 H31 Cl2 N5 Ti
• SMILES: c12c3cccc1N1C(N(C=C1)CCCC)=[Ti]2(=C1N(C=CN31)CCCC)(N(C)C)(Cl)Cl
• Title of publication: Synthesis of Titanium CCC-NHC Pincer Complexes and Catalytic Hydroamination of Unactivated Alkenes
• Authors of publication: Helgert, Theodore R.; Hollis, T. Keith; Valente, Edward J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3002
• a: 11.8116 ± 0.0003 Å
• b: 13.0347 ± 0.0003 Å
• c: 15.5092 ± 0.0003 Å
• α: 90°
• β: 93.963 ± 0.002°
• γ: 90°
• Cell volume: 2382.1 ± 0.09 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No