Information card for entry 4517308

Structure parameters

• Formula: C40 H40 B2 Cl0 N2 P2 Zr
• Calculated formula: C40 H40 B2 N2 P2 Zr
• SMILES: [Zr]123456789(N([P](c%10ccccc%10)(c%10ccccc%10)[BH3])c%10ccccc%10N1[P](c1ccccc1)([BH3])c1ccccc1)([cH]1[cH]2[cH]3[cH]6[cH]41)[cH]1[cH]7[cH]8[cH]9[cH]51
• 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: 10.8835 ± 0.001 Å
• b: 13.0462 ± 0.0014 Å
• c: 26.353 ± 0.002 Å
• α: 95.711 ± 0.008°
• β: 101.515 ± 0.007°
• γ: 101.049 ± 0.008°
• Cell volume: 3561.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No