Information card for entry 4514298

Structure parameters

• Formula: C34.67 H38.67 Cl0.67 N1.33 Ni0.67 P0.67
• Calculated formula: C52 H58 Cl N2 Ni P
• SMILES: [Ni]123([CH2]=[C]1(C2)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)Cc1c([P]3(c2ccccc2)c2ccccc2)cccc1.[Cl-].c1ccccc1C.c1ccccc1C
• Title of publication: Nickel-Catalyzed Suzuki Cross Couplings with Unprotected Allylic Alcohols Enabled by Bidentate N-Heterocyclic Carbene (NHC)/Phosphine Ligands
• Authors of publication: Nazari, S. Hadi; Bourdeau, Jefferson E.; Talley, Michael R.; Valdivia-Berroeta, Gabriel A.; Smith, Stacey J.; Michaelis, David J.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 86
• a: 13.1807 ± 0.0013 Å
• b: 21.777 ± 0.002 Å
• c: 15.5892 ± 0.0017 Å
• α: 90°
• β: 97.999 ± 0.008°
• γ: 90°
• Cell volume: 4431.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1346
• Residual factor for significantly intense reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.2832
• Weighted residual factors for all reflections included in the refinement: 0.2925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.869
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No