Information card for entry 7129551

Structure parameters

• Chemical name: Monoclinic
• Formula: C36 H60 N4 Ni P2
• Calculated formula: C36 H60 N4 Ni P2
• SMILES: C12=N[P](C(C)(C)C)(C(C)(C)C)[Ni]3(c4cc5cccc(c5[nH]4)C)N2C(=N[P]3(C(C)(C)C)C(C)(C)C)C(=CC1(CC)CC)CC
• 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: 8.635 ± 0.002 Å
• b: 21.044 ± 0.004 Å
• c: 20.405 ± 0.004 Å
• α: 90°
• β: 91.482 ± 0.009°
• γ: 90°
• Cell volume: 3706.7 ± 1.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.0851
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No