Information card for entry 4088776

Structure parameters

• Formula: C21 H22 Cl2 F6 N5 O P Ru
• Calculated formula: C21 H22 Cl2 F6 N5 O P Ru
• SMILES: [Ru]123456(Cl)([N](=Nc7[n]1nc(Cl)cc7)C(=O)Nc1ccccc1)[cH]1[c]2(C(C)C)[cH]4[cH]6[c]3(C)[cH]51.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ruthenium Azocarboxamide Half-Sandwich Complexes: Influence of the Coordination Mode on the Electronic Structure and Activity in Base-Free Transfer Hydrogenation Catalysis
• Authors of publication: Sommer, Michael G.; Marinova, Sofiya; Krafft, Michael J.; Urankar, Damijana; Schweinfurth, David; Bubrin, Martina; Košmrlj, Janez; Sarkar, Biprajit
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2840
• a: 9.4895 ± 0.0015 Å
• b: 21.739 ± 0.004 Å
• c: 12.834 ± 0.002 Å
• α: 90°
• β: 106.977 ± 0.014°
• γ: 90°
• Cell volume: 2532.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2325
• Residual factor for significantly intense reflections: 0.1522
• Weighted residual factors for significantly intense reflections: 0.3007
• Weighted residual factors for all reflections included in the refinement: 0.3344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No