Information card for entry 4517771

Structure parameters

• Formula: C49 H59 Cl N4 O2 Ti
• Calculated formula: C49 H59 Cl N4 O2 Ti
• Title of publication: Metal‒Ligand Cooperativity in Titanium-Catalyzed Anti-Markovnikov Hydroamination
• Authors of publication: Hao, Han; Schafer, Laurel L.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 7100
• a: 19.1679 ± 0.0007 Å
• b: 10.1706 ± 0.0003 Å
• c: 23.0399 ± 0.0008 Å
• α: 90°
• β: 98.625 ± 0.002°
• γ: 90°
• Cell volume: 4440.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No