Information card for entry 4517307

Structure parameters

• Formula: C41 H50 B2 N4 P2 Ti
• Calculated formula: C41 H50 B2 N4 P2 Ti
• SMILES: [Ti]1(N([P]([BH3])(c2ccccc2)c2ccccc2)c2c(N1[P]([BH3])(c1ccccc1)c1ccccc1)cccc2)(N(C)C)N(C)C.c1(ccccc1)C
• Title of publication: Highly Chemoselective Hydroboration of Alkynes and Nitriles Catalyzed by Group 4 Metal Amidophosphine‒Borane Complexes
• Authors of publication: Bhattacharjee, Jayeeta; Harinath, Adimulam; Bano, Kulsum; Panda, Tarun K.
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1595 - 1606
• a: 11.0617 ± 0.0002 Å
• b: 24.4886 ± 0.0005 Å
• c: 17.3459 ± 0.0004 Å
• α: 90°
• β: 122.08 ± 0.002°
• γ: 90°
• Cell volume: 3981.29 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No