Information card for entry 4101886

Structure parameters

• Formula: C18 H20 B F3 N5 O6 Ru S
• Calculated formula: C18 H20 B F3 N5 O6 Ru S
• SMILES: [Ru]12([n]3ccccc3[B](O2)(C)c2[n]1cccc2)([N]#CC)([N]#CC)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].O.O
• Title of publication: Thermochemistry and Molecular Structure of a Remarkable Agostic Interaction in a Heterobifunctional Ruthenium-Boron Complex
• Authors of publication: Brian L. Conley; Travis J. Williams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 1764 - 1765
• a: 23.644 ± 0.008 Å
• b: 8.032 ± 0.003 Å
• c: 29.052 ± 0.009 Å
• α: 90°
• β: 110.535 ± 0.005°
• γ: 90°
• Cell volume: 5167 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.104
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No