Information card for entry 4074072

Structure parameters

• Formula: C22 H30 B N8 O2 P Ru
• Calculated formula: C22 H30 B N8 O2 P Ru
• SMILES: [Ru]12([P](C)(C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)([N]#CC)c1cc(c(N(=O)=O)c(c1)C)C
• Title of publication: Combined Experimental and Computational Studies on the Nature of Aromatic C−H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies
• Authors of publication: DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R.; Gunnoe, T. Brent; Petersen, Jeffrey L.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 26
• Pages of publication: 6604
• a: 40.204 ± 0.003 Å
• b: 8.5482 ± 0.0006 Å
• c: 15.83 ± 0.001 Å
• α: 90°
• β: 103.744 ± 0.001°
• γ: 90°
• Cell volume: 5284.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No