Information card for entry 1559337

Structure parameters

• Chemical name: q3pn2afe
• Formula: C107 H105 Cl9 Fe2 N19 O23 S2
• Calculated formula: C107 H105 Cl9 Fe2 N19 O23 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)C[n+]1c2nc(cc(OCC(C)C)c2cc2c1nc(C(=O)OC)cc2OCC(C)C)C(=O)Nc1nc2nc(C(=O)Nc3nc4nc(C(=O)Nc5nc(NC(=O)c6nc7c(NC(=O)c8nc9c(c(OCC(C)C)c8)cccc9NC(=O)c8nc9c(c(OCC(C)C)c8)cccc9N(=O)=O)cccc7c(OCC(C)C)c6)ccc5)cc(OCC(C)C)c4cc3)cc(OCC(C)C)c2cc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Aromatic foldamers as scaffolds for metal second coordination sphere design
• Authors of publication: Meunier, Antoine; Singleton, Michael; Kauffmann, Brice; Granier, Thierry; Lautrette, Guillaume; Ferrand, Yann; Huc, Ivan
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 42.379 ± 0.009 Å
• b: 22.277 ± 0.005 Å
• c: 31.801 ± 0.006 Å
• α: 90°
• β: 98.36 ± 0.03°
• γ: 90°
• Cell volume: 29704 ± 11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1747
• Residual factor for significantly intense reflections: 0.1284
• Weighted residual factors for significantly intense reflections: 0.3409
• Weighted residual factors for all reflections included in the refinement: 0.3765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No