Information card for entry 1542366

Structure parameters

• Formula: C22 H36 Cl3 P Ru
• Calculated formula: C22 H36 Cl3 P Ru
• SMILES: [Ru]12345(Cl)([P](Cl)(C6CCCCC6)C6CCCCC6)(Cl)[c]6([cH]2[cH]4[c]1([cH]3[cH]56)C(C)C)C
• Title of publication: Chlorophosphines as auxiliary ligands in ruthenium-catalyzed nitrile hydration reactions: application to the preparation of β-ketoamides
• Authors of publication: González-Fernández, Rebeca; González-Liste, Pedro J.; Borge, Javier; Crochet, Pascale; Cadierno, Victorio
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 4398
• a: 7.6344 ± 0.0003 Å
• b: 10.5128 ± 0.0003 Å
• c: 15.3514 ± 0.0006 Å
• α: 103.182 ± 0.003°
• β: 92.237 ± 0.003°
• γ: 90.962 ± 0.003°
• Cell volume: 1198.29 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No