Information card for entry 4111803

Structure parameters

• Formula: C28 H28 P Re S3
• Calculated formula: C28 H28 P Re S3
• SMILES: [Re]1(CCC(C)S1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Sc1ccccc1)=S
• 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: 8.2037 ± 0.0014 Å
• b: 19.187 ± 0.003 Å
• c: 17.022 ± 0.003 Å
• α: 90°
• β: 95.461 ± 0.003°
• γ: 90°
• Cell volume: 2667.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No