Information card for entry 4110844

Structure parameters

• Formula: C22 H16 F12 Ni S4
• Calculated formula: C22 H16 F12 Ni S4
• SMILES: [Ni]123SC(=C([S]1CC[S]2C(=C(S3)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.c1ccccc1.c1ccccc1
• Title of publication: New Insight into Reactions of Ni(S2C2(CF3)2)2 with Simple Alkenes: Alkene Adduct versus Dihydrodithiin Product Selectivity Is Controlled by [Ni(S2C2(CF3)2)2]- Anion
• Authors of publication: Daniel J. Harrison; Neilson Nguyen; Alan J. Lough; Ulrich Fekl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 11026 - 11027
• a: 15.4788 ± 0.0007 Å
• b: 11.214 ± 0.0003 Å
• c: 16.5552 ± 0.0007 Å
• α: 90°
• β: 114.604 ± 0.0015°
• γ: 90°
• Cell volume: 2612.73 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No