Information card for entry 7132237

Structure parameters

• Formula: C42 H51 D6 K N4 Ni O7
• Calculated formula: C42 H51 D6 K N4 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)C1CCCCC1.c1([2H])c([2H])c([2H])c([2H])c([2H])c1[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: 15.0133 ± 0.0001 Å
• b: 10.924 ± 0.0001 Å
• c: 25.6552 ± 0.0002 Å
• α: 90°
• β: 99.014 ± 0.001°
• γ: 90°
• Cell volume: 4155.63 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No