Information card for entry 7130810

Structure parameters

• Formula: C27 H35 Cl N2 O2 Ru
• Calculated formula: C27 H35 Cl N2 O2 Ru
• SMILES: [Ru]123456(Cl)([c]7([cH]1[c]2([cH]3[c]4([cH]57)C)C)C)=C1N(c2c(cc(cc2C)C)C)C=CN1[C@@H](CC(C)C)C(=O)O6
• Title of publication: Ruthenium-NHC complex-catalyzed P(III)-directed C-H borylation of arylphosphines.
• Authors of publication: Thongpaen, Jompol; Manguin, Romane; Kittikool, Tanakorn; Camy, Aurèle; Roisnel, Thierry; Dorcet, Vincent; Yotphan, Sirilata; Canac, Yves; Mauduit, Marc; Baslé, Olivier
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 86
• Pages of publication: 12082 - 12085
• a: 8.9971 ± 0.0009 Å
• b: 12.0737 ± 0.0012 Å
• c: 26.66 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2896 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No