Information card for entry 4060278

Structure parameters

• Formula: C21 H17 B F4 O2 Ru S
• Calculated formula: C21 H17 B F4 O2 Ru S
• SMILES: [Ru]1234([S]5c6c(cccc6c6cccc(c56)C)C)(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15.[B](F)(F)(F)[F-]
• Title of publication: Steric Effects in the Binding of Hindered Dibenzothiophene Ligands in [Cp'Ru(CO)~2~(η^1^(S)-DBTh)]^+^ Complexes
• Authors of publication: Vecchi, Paul A.; Ellern, Arkady; Angelici, Robert J.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 9
• Pages of publication: 2168 - 2176
• a: 9.3637 ± 0.0008 Å
• b: 10.4141 ± 0.0009 Å
• c: 11.7381 ± 0.0009 Å
• α: 73.448 ± 0.001°
• β: 69.504 ± 0.001°
• γ: 88.382 ± 0.002°
• Cell volume: 1024.48 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No