Information card for entry 4101887

Structure parameters

• Formula: C22 H28 B Cl N2 Ru
• Calculated formula: C22 H28 B Cl N2 Ru
• SMILES: [Ru]123456(Cl)([n]7ccccc7[B](C)(C)c7[n]1cccc7)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C
• 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: 8.9877 ± 0.0008 Å
• b: 13.6367 ± 0.0013 Å
• c: 17.3641 ± 0.0016 Å
• α: 90°
• β: 103.424 ± 0.002°
• γ: 90°
• Cell volume: 2070 ± 0.3 ų
• Cell temperature: 144 ± 2 K
• Ambient diffraction temperature: 144 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No