Information card for entry 4075466

Structure parameters

• Formula: C36.5 H40 N2 Ni O S
• Calculated formula: C36.5 H40 N2 Ni O S
• Title of publication: Homogeneous Nickel Catalysts for the Selective Transfer of a Single Arylthio Group in the Catalytic Hydrothiolation of Alkynes
• Authors of publication: Malyshev, Denis A.; Scott, Natalie M.; Marion, Nicolas; Stevens, Edwin D.; Ananikov, Valentine P.; Beletskaya, Irina P.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4462
• a: 14.9652 ± 0.0005 Å
• b: 13.0364 ± 0.0004 Å
• c: 17.1893 ± 0.0006 Å
• α: 90°
• β: 103.71 ± 0.001°
• γ: 90°
• Cell volume: 3257.95 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No