Information card for entry 4080044

Structure parameters

• Formula: C30 H22 B2 F8 N6 O4 Ru2
• Calculated formula: C30 H22 B2 F8 N6 O4 Ru2
• SMILES: [Ru]12([Ru]([n]3c4c(ccc3)ccc([n]24)c2n(ccc2)C)(C#[O])([n]2c3c(ccc2c2n(C)ccc2)ccc[n]13)C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Understanding C‒H Bond Activation on a Diruthenium(I) Platform
• Authors of publication: Sinha, Arup; Majumdar, Moumita; Sarkar, Mithun; Ghatak, Tapas; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 340
• a: 14.654 ± 0.0007 Å
• b: 12.4662 ± 0.0006 Å
• c: 22.4013 ± 0.0011 Å
• α: 90°
• β: 95.43 ± 0.001°
• γ: 90°
• Cell volume: 4073.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No