Information card for entry 7025993

Structure parameters

• Formula: C40 H62 F5 Ni P
• Calculated formula: C40 H62 F5 Ni P
• SMILES: [Ni]12([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)(c4c(F)c(F)c(F)c(F)c4F)[C]3(=[C]1(C2(C3CCC)CCC)CCC)CCC
• Title of publication: Hydrofluoroarylation of alkynes with fluoroarenes.
• Authors of publication: Kanyiva, Kyalo Stephen; Kashihara, Natsuko; Nakao, Yoshiaki; Hiyama, Tamejiro; Ohashi, Masato; Ogoshi, Sensuke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10483 - 10494
• a: 10.6467 ± 0.0002 Å
• b: 16.5712 ± 0.0003 Å
• c: 21.5663 ± 0.0004 Å
• α: 90°
• β: 90.749 ± 0.0007°
• γ: 90°
• Cell volume: 3804.59 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No