Information card for entry 7110796

Structure parameters

• Formula: C21 H24 O7 P2 Re2 S
• Calculated formula: C21 H24 O7 P2 Re2 S
• SMILES: [Re]1([S]([Re]([P](C)(C)C)(C#[O])(C#[O])(C#[O])C#[O])c2c(C=C1)cccc2)([P](C)(C)C)(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: 8.111 ± 0.0004 Å
• b: 27.1151 ± 0.0013 Å
• c: 12.349 ± 0.0006 Å
• α: 90°
• β: 102.086 ± 0.001°
• γ: 90°
• Cell volume: 2655.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No