Information card for entry 7110797

Structure parameters

• Formula: C24 H33 O7 P3 Re2 S
• Calculated formula: C24 H33 O7 P3 Re2 S
• SMILES: [Re]([P](C)(C)C)(/C=C\c1ccccc1S[Re]([P](C)(C)C)([P](C)(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Organometallic models of catalytic hydrodesulfurization: Re2(CO)10-promoted cleavage of C‒S bonds in benzothiophene
• Authors of publication: Reynolds, Michael A.; Angelici, Robert J.; Guzei, Ilia A.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 513
• a: 9.69 ± 0.0004 Å
• b: 25.4267 ± 0.0012 Å
• c: 25.8065 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6358.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0349
• 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: No
• Has Fobs: No