Information card for entry 4078160

Structure parameters

• Formula: C21 H25 Cl F6 N2 P Rh S
• Calculated formula: C21 H25 Cl F6 N2 P Rh S
• SMILES: c1cccc(n1)[S]1Cc2cccc[n]2[Rh]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: 22.802 ± 0.008 Å
• b: 8.224 ± 0.003 Å
• c: 26.023 ± 0.008 Å
• α: 90°
• β: 95.596 ± 0.006°
• γ: 90°
• Cell volume: 4857 ± 3 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: 0.0721
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No