Information card for entry 4028394

Structure parameters

• Formula: C44 H44 Cl2 Fe4 O4 Rh2 S4
• Calculated formula: C44 H44 Cl2 Fe4 O4 Rh2 S4
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[S@@]1(=O)CC[S@@]([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)(=O)[Rh]21[Cl][Rh]1([S@]([c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)(=O)CC[S@@]1([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)=O)[Cl]2
• Title of publication: Flexible C2-Symmetric Bis-Sulfoxides as Ligands in Enantioselective 1,4-Addition of Boronic Acids to Electron-Deficient Alkenes
• Authors of publication: Noureddine Khiar; Álvaro Salvador; Victoria Valdivia; Ahmed Chelouan; Ana Alcudia; Eleuterio Álvarez; Inmaculada Fernández
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6510 - 6521
• a: 11.118 ± 0.003 Å
• b: 11.118 ± 0.003 Å
• c: 34.896 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4313 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No