Information card for entry 7132234

Structure parameters

• Formula: C42 H50 F K N4 Ni O7
• Calculated formula: C42 H50 F K N4 Ni O7
• SMILES: [Ni]123[n]4c(N5C=2N(C=C5)c2c(cc(cc2C)C)C)cccc4O[K]24567([O]8CC[O]2CC[O]4CC[O]5CC[O]6CC[O]7CC8)[N]1(=[CH]3c1ccc(F)cc1)c1ccccc1
• Title of publication: Secondary-Sphere Preorganization Enables Nickel-Catalyzed Nitrile Hydroboration
• Authors of publication: Afandiyeva, Medina; Wu, Xijue; Brennessel, William W.; Kadam, Abhishek A.; Kennedy, C. Rose
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.3104 ± 0.0003 Å
• b: 21.222 ± 0.0006 Å
• c: 15.5022 ± 0.0004 Å
• α: 90°
• β: 92.111 ± 0.002°
• γ: 90°
• Cell volume: 4047.22 ± 0.18 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0856
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No