Information card for entry 4113483

Structure parameters

• Formula: C25 H25 B F4 O2 Ru S
• Calculated formula: C25 H25 B F4 O2 Ru S
• SMILES: [Ru]1234([S]5c6c(cccc6c6ccccc56)C)(C#[O])(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Synthetic, Structural and Binding Studies of the 4,6-Dimethyldibenzothiophene Complex [(η5-C5Me5)Ru(CO)2(η1(S)-4,6-Me2DBT)]BF4: Toward an Understanding of Deep Hydrodesulfurization
• Authors of publication: Paul A. Vecchi; Arkady Ellern; Robert J. Angelici
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 2064 - 2065
• a: 28.147 ± 0.005 Å
• b: 10.726 ± 0.002 Å
• c: 16.723 ± 0.003 Å
• α: 90°
• β: 106.583 ± 0.004°
• γ: 90°
• Cell volume: 4838.8 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No