Information card for entry 4083980

Structure parameters

• Formula: C19 H17 Cl F6 N O2 P Ru S
• Calculated formula: C19 H17 Cl F6 N O2 P Ru S
• SMILES: [Ru]123456([S](c7c(cccc7)C(=O)O)Cc7[n]1cccc7)([cH]1[cH]6[cH]2[cH]5[cH]3[cH]41)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Transfer Hydrogenation (pH Independent) of Ketones and Aldehydes in Water with Glycerol: Ru, Rh, and Ir Catalysts with a COOH Group near the Metal on a (Phenylthio)methyl-2-pyridine Scaffold
• Authors of publication: Prakash, Om; Joshi, Hemant; Sharma, Kamal Nayan; Gupta, Pancham Lal; Singh, Ajai K.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 14
• Pages of publication: 3804
• a: 13.0707 ± 0.0002 Å
• b: 12.7934 ± 0.0002 Å
• c: 13.4088 ± 0.0002 Å
• α: 90°
• β: 110.395 ± 0.002°
• γ: 90°
• Cell volume: 2101.64 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4083977
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No