Information card for entry 4134538

Structure parameters

• Formula: C40 H59 N Ni P2
• Calculated formula: C40 H59 N Ni P2
• SMILES: [Ni]1([P](C2CCCCC2)(C2CCCCC2)CC[P]1(C1CCCCC1)C1CCCCC1)(n1ccc2ccccc12)c1ccccc1
• Title of publication: Nickel-Catalyzed Decarbonylative Amination of Carboxylic Acid Esters.
• Authors of publication: Malapit, Christian A.; Borrell, Margarida; Milbauer, Michael W.; Brigham, Conor E.; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 5918 - 5923
• a: 13.1407 ± 0.0002 Å
• b: 18.4231 ± 0.0004 Å
• c: 16.9248 ± 0.0003 Å
• α: 90°
• β: 106.562 ± 0.002°
• γ: 90°
• Cell volume: 3927.37 ± 0.13 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• 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: 0.0915
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No