Information card for entry 7118405

Structure parameters

• Formula: C33 H39 Cl3 N2 O3 Ru S
• Calculated formula: C33 H39 Cl3 N2 O3 Ru S
• SMILES: [Ru]123456([NH2][C@@H](c7ccccc7)[C@@H](N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)[cH]1[cH]4[c]5(CCCCO)[cH]2[cH]3[c]16C.[Cl-].ClCCl
• Title of publication: Enantioselective hydrogenation of cyclic imines catalysed by Noyori-Ikariya half-sandwich complexes and their analogues
• Authors of publication: B. Vilhanova; J. Vaclavik; P. Sot; J. Pechacek; J. Zapal; R. Pazout; J. Maixner; M. Kuzmac; P. Kacer
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 362
• a: 7.7787 ± 0.0001 Å
• b: 22.469 ± 0.0004 Å
• c: 9.7911 ± 0.0002 Å
• α: 90°
• β: 104.593 ± 0.0014°
• γ: 90°
• Cell volume: 1656.08 ± 0.05 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0405
• Goodness-of-fit parameter for significantly intense reflections: 2.65
• Goodness-of-fit parameter for all reflections included in the refinement: 2.64
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No