Information card for entry 1556081

Structure parameters

• Formula: C38 H44 Cl4 F6 Fe N4 O6 S2
• Calculated formula: C38 H44 Cl4 F6 Fe N4 O6 S2
• SMILES: c12[N]3(C)[C@@H]4CCCC[C@H]4[N]4(C)c5c6[n](c7c(cc6ccc5)CCCC7)[Fe]34(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[n]3c1c(ccc2)cc1CCCCc31.C(Cl)Cl.C(Cl)Cl
• 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: 11.265 ± 0.0005 Å
• b: 16.5488 ± 0.0007 Å
• c: 23.0009 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4287.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No