Information card for entry 7121281

Structure parameters

• Chemical name: complex-3b
• Formula: C39 H64 N5 Ni P2
• Calculated formula: C39 H64 N5 Ni P2
• SMILES: C12=N[P](C(C)(C)C)(C(C)(C)C)[Ni]3(N2C(=N[P]3(C(C)(C)C)C(C)(C)C)C(=CC1(CC)CC)CC)N=C=Nc1c(cccc1C)C.c1ccccc1
• Title of publication: Nitrogen atom transfer mediated by a new PN³P-pincer nickel core via a putative nitrido nickel intermediate.
• Authors of publication: Yao, Changguang; Wang, Xiufang; Huang, Kuo-Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 32
• Pages of publication: 3940 - 3943
• a: 8.5405 ± 0.0002 Å
• b: 23.6154 ± 0.0006 Å
• c: 41.0704 ± 0.001 Å
• α: 90°
• β: 90.8 ± 0.001°
• γ: 90°
• Cell volume: 8282.6 ± 0.4 ų
• Cell temperature: 181 ± 2 K
• Ambient diffraction temperature: 181 ± 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: 0.107
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.2656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No