Information card for entry 4083799

Structure parameters

• Formula: C33 H25 B Cl2 F4 N4 O6 Ru2
• Calculated formula: C33 H25 B Cl2 F4 N4 O6 Ru2
• SMILES: [Ru]12([Ru]3(c4c(oc(c4c4[n]3c3[n]1cccc3cc4)C)C)(C#[O])(C#[O])[n]1c3c(ccc(c4c(oc(c4)C)C)[n]23)ccc1)(C#[O])C#[O].ClCCl.[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: 11.6387 ± 0.0007 Å
• b: 20.9611 ± 0.0013 Å
• c: 28.5005 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6953 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No