Information card for entry 4077913

Structure parameters

• Formula: C20 H25 Cl3 N4 Ti
• Calculated formula: C20 H25 Cl3 N4 Ti
• SMILES: C12N(C=CN1c1c3c(ccc1)N1C(N(C=C1)CCCC)=[Ti]=23(Cl)(Cl)Cl)CCCC
• 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: 12.3079 ± 0.0003 Å
• b: 11.1195 ± 0.0002 Å
• c: 16.0997 ± 0.0004 Å
• α: 90°
• β: 105.153 ± 0.002°
• γ: 90°
• Cell volume: 2126.76 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No