Information card for entry 4111804

Structure parameters

• Formula: C20 H19 Cl O P Re S2
• Calculated formula: C20 H19 Cl O P Re S2
• SMILES: [Re]1(Cl)(SCCS1)(=O)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Studies of C-S Bond Cleavage Reactions of Re(V) Dithiolates: Synthesis, Reactivity, and Mechanism
• Authors of publication: Ming Li; Arkady Ellern; James H. Espenson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10436 - 10447
• a: 17.345 ± 0.004 Å
• b: 10.982 ± 0.002 Å
• c: 23.929 ± 0.005 Å
• α: 90°
• β: 110.753 ± 0.003°
• γ: 90°
• Cell volume: 4262.3 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No