Information card for entry 4105707

Structure parameters

• Formula: C54 H54 Cl5 F6 Ni P3 S2
• Calculated formula: C54 H54 Cl5 F6 Ni P3 S2
• SMILES: [Ni]12(Cl)([S](CC[P]1(c1ccccc1)c1ccccc1)CCc1ccc3ccccc3c1)[S](CC[P]2(c1ccccc1)c1ccccc1)CCc1ccc2ccccc2c1.ClCCl.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Plasticity of the Nickel(II) Coordination Environment in Complexes with Hemilabile Phosphino Thioether Ligands
• Authors of publication: Charles W. Machan; Alexander M. Spokoyny; Matthew R. Jones; Amy A. Sarjeant; Charlotte L. Stern; Chad A. Mirkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3023 - 3033
• a: 11.5619 ± 0.001 Å
• b: 19.1526 ± 0.0015 Å
• c: 24.083 ± 0.002 Å
• α: 90°
• β: 93.397 ± 0.007°
• γ: 90°
• Cell volume: 5323.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1907
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No