Information card for entry 1542367

Structure parameters

• Formula: C24 H23 Cl2 F6 O P Ru
• Calculated formula: C24 H23 Cl2 F6 O P Ru
• SMILES: C[c]12[cH]3[cH]4[c]5([cH]6[cH]1[Ru]23456(Cl)(Cl)[P](c1ccc(C(F)(F)F)cc1)(c1ccc(cc1)C(F)(F)F)O)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: 6.8231 ± 0.0001 Å
• b: 11.2772 ± 0.0002 Å
• c: 33.5183 ± 0.0006 Å
• α: 90°
• β: 91.031 ± 0.001°
• γ: 90°
• Cell volume: 2578.66 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No