Information card for entry 4105706

Structure parameters

• Formula: C52 H50 Cl2 Ni P2 S2
• Calculated formula: C52 H50 Cl2 Ni P2 S2
• SMILES: [P]1(c2ccccc2)(c2ccccc2)[Ni]2([P](CC[S]2CCc2ccc3ccccc3c2)(c2ccccc2)c2ccccc2)([S](CC1)CCc1ccc2ccccc2c1)(Cl)Cl
• 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: 15.378 ± 0.002 Å
• b: 9.702 ± 0.0012 Å
• c: 15.2472 ± 0.0016 Å
• α: 90°
• β: 105.465 ± 0.01°
• γ: 90°
• Cell volume: 2192.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1466
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No