Information card for entry 4132003

Structure parameters

• Formula: C46 H66 N4 O2 Si Ti
• Calculated formula: C46 H66 N4 O2 Si Ti
• SMILES: [Ti]1(OC(=N\c2c(cccc2C(C)C)C(C)C)/c2ccccc2)(OC(=[N]1c1c(cccc1C(C)C)C(C)C)c1ccccc1)(=N[Si](C)(C)C(C)(C)C)[NH](C)C
• Title of publication: Regio- and Stereoselective Hydroamination of Alkynes Using an Ammonia Surrogate: Synthesis of N-Silylenamines as Reactive Synthons.
• Authors of publication: Lui, Erica K. J.; Brandt, Jason W.; Schafer, Laurel L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 15
• Pages of publication: 4973 - 4976
• a: 12.4428 ± 0.0012 Å
• b: 27.623 ± 0.003 Å
• c: 13.2015 ± 0.0012 Å
• α: 90°
• β: 92.073 ± 0.002°
• γ: 90°
• Cell volume: 4534.5 ± 0.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.047
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No