Information card for entry 4127864

Structure parameters

• Formula: C54 H78 Cl N2 O P Ru
• Calculated formula: C54 H78 Cl N2 O P Ru
• SMILES: [Ru](C#[O])(Cl)(=C1N(CCN1c1c(cc(cc1C)C(C)(C)C)C)c1c(cc(cc1C)C(C)(C)C)C)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)/C=C/c1ccccc1
• Title of publication: Ruthenium-Catalyzed (<i>Z</i>)-Selective Hydroboration of Terminal Alkynes with Naphthalene-1,8-diaminatoborane.
• Authors of publication: Yamamoto, Kensuke; Mohara, Yusei; Mutoh, Yuichiro; Saito, Shinichi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17042 - 17047
• a: 12.713 ± 0.0011 Å
• b: 15.2477 ± 0.0013 Å
• c: 25.438 ± 0.002 Å
• α: 90°
• β: 90.415 ± 0.001°
• γ: 90°
• Cell volume: 4930.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No