Information card for entry 4104072

Structure parameters

• Common name: jonjt01
• Formula: C40 H74 Ni2 P4 S
• Calculated formula: C40 H74 Ni2 P4 S
• 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: 22.369 ± 0.003 Å
• b: 10.9191 ± 0.0015 Å
• c: 19.087 ± 0.003 Å
• α: 90°
• β: 110.827 ± 0.002°
• γ: 90°
• Cell volume: 4357.4 ± 1.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No