Information card for entry 4074877

Structure parameters

• Formula: C26.5 H33 B N6 O2 Ru
• Calculated formula: C18 H17 B N6 O2 Ru
• SMILES: [Ru]12([n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3)(C#[O])(C#[O])c1ccc(cc1)C
• Title of publication: Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C‒N or C‒O Multiple Bonds: C‒C Bond Formation, N‒H Bond Cleavage, and Decarbonylation Reactions
• Authors of publication: Lee, John P.; Pittard, Karl A.; DeYonker, Nathan J.; Cundari, Thomas R.; Gunnoe, T. Brent; Petersen, Jeffrey L.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1500 - 1510
• a: 7.5379 ± 0.0004 Å
• b: 11.8576 ± 0.0006 Å
• c: 15.3064 ± 0.0007 Å
• α: 79.215 ± 0.001°
• β: 78.105 ± 0.001°
• γ: 83.323 ± 0.001°
• Cell volume: 1310.78 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No