Information card for entry 4119336

Structure parameters

• Formula: C28 H34 B O P Ru
• Calculated formula: C28 H34 B O P Ru
• SMILES: [Ru]12345([H][B]6(CC[P]1(c1ccccc1)c1ccccc1)C1CCCC6CCC1)([cH]1[cH]5[cH]4[cH]3[cH]21)C#[O]
• Title of publication: Bifunctional Ruthenium(II) Hydride Complexes with Pendant Strong Lewis Acid Moieties: Structure, Dynamics, and Cooperativity
• Authors of publication: Thomas G. Ostapowicz; Carina Merkens; Markus Hölscher; Jürgen Klankermayer; Walter Leitner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2104 - 2107
• a: 7.9411 ± 0.0019 Å
• b: 11.66 ± 0.003 Å
• c: 14.349 ± 0.003 Å
• α: 69.3944 ± 0.0036°
• β: 82.398 ± 0.0039°
• γ: 82.5885 ± 0.004°
• Cell volume: 1227.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No