Information card for entry 4518565

Structure parameters

• Formula: C25 H32 Cl0 N3 Ni O P
• Calculated formula: C25 H32 N3 Ni O P
• SMILES: [Ni]12([n]3c(c4[n]2c(N=P1(C(C)(C)C)C(C)(C)C)ccc4)cccc3)OCc1ccccc1
• Title of publication: Redox-Neutral Imination of Alcohol with Azide: A Sustainable Alternative to the Staudinger/Aza-Wittig Reaction
• Authors of publication: Li, Huaifeng; Lupp, Daniel; Das, Pradip K.; Yang, Li; Gonçalves, Théo P.; Huang, Mei-Hui; El Hajoui, Marwa; Liang, Lan-Chang; Huang, Kuo-Wei
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 4071 - 4076
• a: 8.853 ± 0.002 Å
• b: 16.369 ± 0.004 Å
• c: 18.452 ± 0.004 Å
• α: 105.791 ± 0.008°
• β: 100.542 ± 0.009°
• γ: 105.669 ± 0.008°
• Cell volume: 2380.6 ± 1 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: 0.0929
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No