Information card for entry 4104073

Structure parameters

• Common name: jonjt03
• Formula: C38 H50 Ni P2 S2
• Calculated formula: C38 H50 Ni P2 S2
• SMILES: [Ni]1(Sc2c(cccc2)c2ccccc2)(Sc2c(cccc2)c2ccccc2)[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Mechanistic Insights on the Hydrodesulfurization of Biphenyl-2-thiol with Nickel Compounds
• Authors of publication: Jorge Torres-Nieto; William W. Brennessel; William D. Jones; Juventino J. García
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4120 - 4126
• a: 30.896 ± 0.004 Å
• b: 50.891 ± 0.007 Å
• c: 9.0942 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14299 ± 3 ų
• Cell temperature: 105 ± 0.1 K
• Ambient diffraction temperature: 105 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No