Information card for entry 4334287

Structure parameters

• Formula: C44 H8 F60 Ni5 S20
• Calculated formula: C44 H8 F60 Ni5 S20
• Title of publication: Apparent Anti-Woodward-Hoffmann Addition to a Nickel Bis(dithiolene) Complex: The Reaction Mechanism Involves Reduced, Dimetallic Intermediates
• Authors of publication: Li Dang; Mohamed F. Shibl; Xinzheng Yang; Daniel J. Harrison; Aiman Alak; Alan J. Lough; Ulrich Fekl; Edward N. Brothers; Michael B. Hall
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3711 - 3723
• a: 14.6053 ± 0.0004 Å
• b: 12.3214 ± 0.0005 Å
• c: 21.4161 ± 0.0007 Å
• α: 90°
• β: 92.883 ± 0.0002°
• γ: 90°
• Cell volume: 3849.1 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.1208
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No