Information card for entry 1563598

Structure parameters

• Formula: C37 H60 N3 Na Ni O2 P2
• Calculated formula: C37 H60 N3 Na Ni O2 P2
• SMILES: [Ni]123[P](c4c5c(cc(c4)C)C(c4cc(cc([P]1(C(C)C)C(C)C)c4[N]25[Na]([N]#[N][Ni]12[P](c4c5c(cc(c4)C)C(c4cc(cc([P]1(C(C)C)C(C)C)c4[N]25[Na]([N]#[N]3)([O]1CCCC1)[O]1CCCC1)C)(C)C)(C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1)C)(C)C)(C(C)C)C(C)C
• Title of publication: Ni(0)-Promoted Activation of Csp2‒H and Csp2‒O Bonds
• Authors of publication: Min, Sehye; Choi, Jonghoon; Yoo, Changho; Graham, Peter M.; Lee, Yunho
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.5857 ± 0.0018 Å
• b: 10.7679 ± 0.0018 Å
• c: 17.167 ± 0.003 Å
• α: 90.798 ± 0.003°
• β: 106.671 ± 0.003°
• γ: 93.003 ± 0.003°
• Cell volume: 1871.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.738
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No