Information card for entry 4087735

Structure parameters

• Common name: (PNP)NiCF3
• Formula: C27 H40 F3 N Ni P2
• Calculated formula: C27 H40 F3 N Ni P2
• SMILES: [Ni]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)C(F)(F)F
• Title of publication: Mechanistic Study on C‒C Bond Formation of a Nickel(I) Monocarbonyl Species with Alkyl Iodides: Experimental and Computational Investigations
• Authors of publication: Yoo, Changho; Ajitha, Manjaly J.; Jung, Yousung; Lee, Yunho
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4305
• a: 9.8131 ± 0.0004 Å
• b: 12.237 ± 0.0005 Å
• c: 13.1707 ± 0.0006 Å
• α: 85.212 ± 0.003°
• β: 68.525 ± 0.002°
• γ: 67.039 ± 0.002°
• Cell volume: 1351.92 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No