Information card for entry 7036663

Structure parameters

• Chemical name: [1,2,4-(S),(Ph2P),Me(C6H3)]Ni(C4F8)(Na)(18-Crown-6)
• Formula: C47 H64 F8 N0 Na Ni O9 P S
• Calculated formula: C47 H64 F8 Na Ni O9 P S
• SMILES: c12c(ccc(c1)C)S[Ni]1([P]2(c2ccccc2)c2ccccc2)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[O]12CC[O]3CC[O]4CC[O](CC[O]5CC[O]6CC1)[Na]23456([O]1CCCC1)[O]1CCCC1.C1CCCO1
• 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: 22.8948 ± 0.0006 Å
• b: 13.9815 ± 0.0004 Å
• c: 34.7205 ± 0.001 Å
• α: 90°
• β: 103.643 ± 0.0012°
• γ: 90°
• Cell volume: 10800.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No