Information card for entry 7132236

Structure parameters

• Formula: C38 H44 D3 F K N5 Ni O7
• Calculated formula: C38 H44 D3 F K N5 Ni O7
• SMILES: [Ni]123[C](#[N]2[K]24567(Oc8[n]1c(N1C=3N(C=C1)c1c(cc(cc1C)C)C)ccc8)[O]1CC[O]2CC[O]4CC[O]5CC[O]6CC[O]7CC1)c1ccc(F)cc1.N#CC([2H])([2H])[2H]
• 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: 11.2085 ± 0.00011 Å
• b: 30.7037 ± 0.0003 Å
• c: 11.62735 ± 0.00012 Å
• α: 90°
• β: 98.8823 ± 0.0009°
• γ: 90°
• Cell volume: 3953.48 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No