Information card for entry 1556080

Structure parameters

• Formula: C35 H38 Cl2 F6 Fe N4 O6 S2
• Calculated formula: C35 H38 Cl2 F6 Fe N4 O6 S2
• SMILES: FC(F)(F)S(=O)(=O)O[Fe]123([N](C)([C@H]4[C@H]([N]1(C)c1c5[n]2c2c(cc5ccc1)CCC2)CCCC4)c1c2[n]3c3CCCc3cc2ccc1)OS(=O)(=O)C(F)(F)F.ClCCl
• Title of publication: Chiral cis-iron(ii) complexes with metal- and ligand-centered chirality for highly regio- and enantioselective alkylation of N-heteroaromatics
• Authors of publication: Wei, Jinhu; Cao, Bei; Tse, Chun-Wai; Chang, Xiao-Yong; Zhou, Cong-Ying; Che, Chi-Ming
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 684 - 693
• a: 11.2529 ± 0.0005 Å
• b: 12.5689 ± 0.0005 Å
• c: 14.178 ± 0.0006 Å
• α: 90°
• β: 101.369 ± 0.001°
• γ: 90°
• Cell volume: 1965.94 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No