Information card for entry 4064437

Structure parameters

• Formula: C22.5 H17 N3 O8 Ru3
• Calculated formula: C22.5 H17 N3 O8 Ru3
• SMILES: [Ru]1234([Ru]56([Ru]1([H]5)([H]2)(C6c1cccc(CN2C=3N(C=C2)C)[n]41)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O].c1ccc(cc1)C
• Title of publication: Different Reactivities of Pyrid-2-yl- and 6-Picol-2-yl-Functionalized NHC Ligands with [Ru3(CO)12]: C(sp2)−H and Double C(sp3)−H Bond Activation Reactions
• Authors of publication: Cabeza, Javier A.; Damonte, Marina; García-Álvarez, Pablo
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2371
• a: 8.1791 ± 0.0004 Å
• b: 9.3974 ± 0.0005 Å
• c: 16.4527 ± 0.0008 Å
• α: 88.078 ± 0.004°
• β: 82.035 ± 0.004°
• γ: 86.473 ± 0.004°
• Cell volume: 1249.62 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No