Information card for entry 4081925

Structure parameters

• Formula: C11 H22 F6 Ni O2 P2
• Calculated formula: C11 H22 F6 Ni O2 P2
• SMILES: [Ni]([P](C)(C)C)([P](C)(C)C)(OC(=O)C)C(F)(F)C(F)C(F)(F)F
• Title of publication: Acid-Promoted Selective Carbon‒Fluorine Bond Activation and Functionalization of Hexafluoropropene by Nickel Complexes Supported with Phosphine Ligands
• Authors of publication: Xu, Wengang; Sun, Hongjian; Xiong, Zichang; Li, Xiaoyan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7122
• a: 12.8311 ± 0.0013 Å
• b: 11.9552 ± 0.0012 Å
• c: 11.5336 ± 0.0011 Å
• α: 90°
• β: 98.398 ± 0.002°
• γ: 90°
• Cell volume: 1750.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No