Information card for entry 7226859

Structure parameters

• Formula: C19 H35 N Ni O P2
• Calculated formula: C19 H35 N Ni O P2
• SMILES: C1C[P](C(C)C)(C(C)C)[Ni](c2ccco2)(C#N)[P]1(C(C)C)C(C)C
• Title of publication: Carbon-Carbon vs. Carbon-Oxygen bond activation in 2- and 3-Furonitriles with Nickel.
• Authors of publication: Garcia-Ventura, Uzi; Flores-Álamo, Marcos; Garcia, Juventino J.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.9347 ± 0.0015 Å
• b: 14.4261 ± 0.0014 Å
• c: 13.9266 ± 0.0016 Å
• α: 90°
• β: 107.794 ± 0.013°
• γ: 90°
• Cell volume: 2091.8 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No