Information card for entry 7036661

Structure parameters

• Chemical name: [1,2,4-(S),(Ph2P),Me(C6H3)]Ni[CF(PPh3)(CF2)3]
• Formula: C41 H31 F7 Ni P2 S
• Calculated formula: C41 H31 F7 Ni P2 S
• SMILES: [Ni]12(Sc3c([P]1(c1ccccc1)c1ccccc1)cc(cc3)C)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)(F)C(F)(F)C(F)(F)C2(F)F
• Title of publication: Brønsted acid-promoted C-F bond activation in [P,S]-ligated neutral and anionic perfluoronickelacyclopentanes.
• Authors of publication: Giffin, Kaitie A.; Korobkov, Ilia; Baker, R. Tom
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19587 - 19596
• a: 9.0623 ± 0.0016 Å
• b: 12.292 ± 0.002 Å
• c: 16.724 ± 0.003 Å
• α: 101.318 ± 0.006°
• β: 92.41 ± 0.006°
• γ: 100.701 ± 0.007°
• Cell volume: 1789 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1638
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No