Information card for entry 4060279

Structure parameters

• Formula: C21 H17 B F4 O2 Ru S
• Calculated formula: C21 H17 B F4 O2 Ru S
• SMILES: [Ru]1234([S]5c6ccc(cc6c6cc(ccc56)C)C)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.[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: 9.394 ± 0.004 Å
• b: 11.003 ± 0.005 Å
• c: 19.963 ± 0.009 Å
• α: 90°
• β: 98.66 ± 0.008°
• γ: 90°
• Cell volume: 2039.7 ± 1.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No