Information card for entry 1554774

Structure parameters

• Formula: C16 H19 Cl3 N P Ti
• Calculated formula: C16 H19 Cl3 N P Ti
• SMILES: N(P(c1ccccc1)c1ccccc1)(C(C)(C)C)[Ti](Cl)(Cl)Cl
• Title of publication: Allylic aminations with hindered secondary amine nucleophiles catalyzed by heterobimetallic Pd-Ti complexes.
• Authors of publication: Walker, Whitney K.; Anderson, Diana L.; Stokes, Ryjul W.; Smith, Stacey J.; Michaelis, David J.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 752 - 755
• a: 8.8951 ± 0.0003 Å
• b: 9.2936 ± 0.0003 Å
• c: 13.0036 ± 0.0004 Å
• α: 79.226 ± 0.0012°
• β: 76.069 ± 0.0013°
• γ: 64.74 ± 0.0011°
• Cell volume: 939.24 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No