Information card for entry 4028393

Structure parameters

• Formula: C22 H22 Fe2 O2 S2
• Calculated formula: C22 H22 Fe2 O2 S2
• SMILES: [Fe]12345678([c]9(S(=O)CCS(=O)[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%12[cH]%13[cH]%11%14)[cH]%10[cH]%15[cH]%16[cH]%17[cH]%18%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 5.8114 ± 0.0005 Å
• b: 10.6834 ± 0.0009 Å
• c: 32.091 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No