Information card for entry 4078162

Structure parameters

• Formula: C22 H26 Cl F6 Ir N P S
• Calculated formula: C22 H26 Cl F6 Ir N P S
• SMILES: c1(ccccc1)[S]1Cc2cccc[n]2[Ir]23451([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Efficient Catalysis of Transfer Hydrogenation of Ketones and Oxidation of Alcohols with Newly Designed Half-Sandwich Rhodium(III) and Iridium(III) Complexes of Half-Pincer Chalcogenated Pyridines
• Authors of publication: Prakash, Om; Singh, Pradhumn; Mukherjee, G.; Singh, Ajai K.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3379
• a: 23.185 ± 0.004 Å
• b: 8.5541 ± 0.0014 Å
• c: 25.652 ± 0.004 Å
• α: 90°
• β: 95.84 ± 0.003°
• γ: 90°
• Cell volume: 5061.1 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No