Information card for entry 4109447

Structure parameters

• Formula: C23 H33 B N7 P Ru
• Calculated formula: C23 H33 B N7 P Ru
• SMILES: [Ru]12([P](C)(C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(c1ccccc1)C#[N]C(C)(C)C
• Title of publication: Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds Including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene
• Authors of publication: Nicholas A. Foley; Marty Lail; John P. Lee; T. Brent Gunnoe; Thomas R. Cundari; Jeffrey L. Petersen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6765 - 6781
• a: 9.8198 ± 0.0009 Å
• b: 13.232 ± 0.0012 Å
• c: 11.0184 ± 0.001 Å
• α: 90°
• β: 116.414 ± 0.001°
• γ: 90°
• Cell volume: 1282.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No