Information card for entry 4111806

Structure parameters

• Formula: C27 H26 O P Re S3
• Calculated formula: C27 H26 O P Re S3
• SMILES: [Re]1(=O)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(SCc2ccccc2S1)SCC
• 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: 9.272 ± 0.003 Å
• b: 11.444 ± 0.003 Å
• c: 12.909 ± 0.004 Å
• α: 82.415 ± 0.005°
• β: 80.987 ± 0.004°
• γ: 76.334 ± 0.005°
• Cell volume: 1308.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No