Information card for entry 7036662

Structure parameters

• Chemical name: [1,2,4-(S),(Ph2P),Me(C6H3)]Ni[CF(PPh2Me)(CF2)3]
• Formula: C36 H29 F7 Ni P2 S
• Calculated formula: C36 H29 F7 Ni P2 S
• SMILES: [Ni]12(Sc3ccc(cc3[P]1(c1ccccc1)c1ccccc1)C)C([P+](c1ccccc1)(c1ccccc1)C)(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: 9.3745 ± 0.0006 Å
• b: 19.0781 ± 0.0011 Å
• c: 18.2485 ± 0.001 Å
• α: 90°
• β: 91.2641 ± 0.0019°
• γ: 90°
• Cell volume: 3262.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No