Information card for entry 7110795

Structure parameters

• Formula: C15 H6 O7 Re2 S
• Calculated formula: C15 H6 O7 Re2 S
• SMILES: [Re]12([Re]34([S]1c1c([CH]4=[CH]23)cccc1)(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: 9.167 ± 0.001 Å
• b: 12.544 ± 0.001 Å
• c: 16.019 ± 0.002 Å
• α: 73.34 ± 0.02°
• β: 86.47 ± 0.03°
• γ: 71.06 ± 0.02°
• Cell volume: 1668.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No