Information card for entry 4088775

Structure parameters

• Formula: C22 H24 Cl F6 N4 O P Ru
• Calculated formula: C22 H24 Cl F6 N4 O P Ru
• SMILES: [Ru]123456(Cl)([n]7ccccc7N=[N]1C(=O)Nc1ccccc1)[cH]1[cH]5[c]2([cH]3[cH]4[c]61C)C(C)C.[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: 13.1561 ± 0.0013 Å
• b: 14.4015 ± 0.0016 Å
• c: 14.2142 ± 0.0015 Å
• α: 90°
• β: 116.098 ± 0.004°
• γ: 90°
• Cell volume: 2418.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No