Information card for entry 4111807

Structure parameters

• Formula: C25 H20 O P Re S3
• Calculated formula: C25 H20 O P Re S3
• SMILES: [Re]12([P](c3c(S2)cccc3)(c2ccccc2)c2ccccc2)(SCc2ccccc2S1)=O
• 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: 10.87 ± 0.003 Å
• b: 18.284 ± 0.005 Å
• c: 12.674 ± 0.003 Å
• α: 90°
• β: 110.978 ± 0.005°
• γ: 90°
• Cell volume: 2352 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No