Information card for entry 7129549

Structure parameters

• Formula: C27 H53 N3 Ni P2
• Calculated formula: C27 H53 N3 Ni P2
• Title of publication: Selective benzylic Csp3–H bond activations mediated by a phosphorus–nitrogen PN3P-nickel complex
• Authors of publication: Yao, Changguang; Zhang, Tonghuan; Gonçalves, Théo P.; Huang, Kuo-Wei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 16.1273 ± 0.0018 Å
• b: 10.1511 ± 0.0011 Å
• c: 18.81 ± 0.002 Å
• α: 90°
• β: 93.796 ± 0.006°
• γ: 90°
• Cell volume: 3072.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No