Information card for entry 4105783

Structure parameters

• Formula: C29 H58 P6 S W2
• Calculated formula: C29 H58 P6 S W2
• SMILES: [W]1234([W](S1)([P]2(C)C)([P](C4)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C)([P](C)(C)C)c1c(cccc1)c1c3cccc1
• Title of publication: Carbon-Sulfur Bond Cleavage and Hydrodesulfurization of Thiophenes by Tungsten
• Authors of publication: Aaron Sattler; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3748 - 3751
• a: 10.2637 ± 0.0011 Å
• b: 21.784 ± 0.002 Å
• c: 16.7801 ± 0.0018 Å
• α: 90°
• β: 94.326 ± 0.002°
• γ: 90°
• Cell volume: 3741.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No