Information card for entry 4086036

Structure parameters

• Formula: C23 H39 Br N Ni O5 P
• Calculated formula: C23 H39 Br N Ni O5 P
• SMILES: Br[Ni]12[P](Oc3c2c(C[N]21CCOCCOCCOCCOCC2)ccc3)(C(C)C)C(C)C
• Title of publication: Connecting Neutral and Cationic Pathways in Nickel-Catalyzed Insertion of Benzaldehyde into a C‒H Bond of Acetonitrile
• Authors of publication: Smith, Jacob B.; Miller, Alexander J. M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4669
• a: 24.9741 ± 0.0003 Å
• b: 24.9741 ± 0.0003 Å
• c: 8.0997 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5051.83 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No