Information card for entry 4075274

Structure parameters

• Chemical name: tris(trimethylphosphine)(η^3^-allyl)nickel(ii) trifluoromethanesulfonate
• Formula: C13 H32 F3 Ni O3 P3 S
• Calculated formula: C13 H32 F3 Ni O3 P3 S
• SMILES: [CH2]1=[CH]2C[Ni]12([P](C)(C)C)([P](C)(C)C)[P](C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Structural Properties and Dynamics of Five-Coordinate Nickel(II)−π-Allyl Complexes Containing Monodentate Phosphorus Ligands
• Authors of publication: Rufińska, Anna; Goddard, Richard; Weidenthaler, Claudia; Bühl, Michael; Pörschke, Klaus-Richard
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 2308
• a: 8.7689 ± 0.0012 Å
• b: 10.4345 ± 0.0007 Å
• c: 12.294 ± 0.002 Å
• α: 89.967 ± 0.005°
• β: 76.814 ± 0.006°
• γ: 89.988 ± 0.011°
• Cell volume: 1095.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No