Information card for entry 7060696

Structure parameters

• Formula: C30 H35 Cl2 F3 N3 O4 P Ru
• Calculated formula: C30 H35 Cl2 F3 N3 O4 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([n]6nc(oc6NC(P(=O)(OCC)OCC)c6ccc(cc6)C(F)(F)F)c6ccccc6)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C
• Title of publication: 1,3,4-Oxadiazole-functionalized α-amino-phosphonates as ligands for the ruthenium-catalyzed reduction of ketones
• Authors of publication: Hkiri, Shaima; Gourlaouen, Christophe; Touil, Soufiane; Samarat, Ali; Sémeril, David
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 11327 - 11335
• a: 15.3065 ± 0.0006 Å
• b: 13.8547 ± 0.0005 Å
• c: 15.6247 ± 0.0006 Å
• α: 90°
• β: 94.198 ± 0.002°
• γ: 90°
• Cell volume: 3304.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No