Information card for entry 4083800

Structure parameters

• Formula: C28 H15 B F4 N4 O4 Ru2 S2
• Calculated formula: C28 H15 B F4 N4 O4 Ru2 S2
• SMILES: [Ru]123([Ru]4([s]5c(ccc5)c5[n]4c4[n]2cccc4cc5)([n]2cccc4c2[n]1c(cc4)c1sccc31)(C#[O])C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Axial Interaction of the [Ru2(CO)4]2+Core with the Aryl C−H Bond: Route to Cyclometalated Compounds Involving a Metal−Metal-Bonded Diruthenium Unit
• Authors of publication: Patra, Sanjib K.; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 6054
• a: 10.9954 ± 0.0014 Å
• b: 20.666 ± 0.003 Å
• c: 15.687 ± 0.002 Å
• α: 90°
• β: 106.961 ± 0.002°
• γ: 90°
• Cell volume: 3409.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0924
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No