Information card for entry 1559340

Structure parameters

• Formula: C200 H206 Cl6 Fe2 N30 O37 S2
• Calculated formula: C200 H206 Cl6 Fe2 N30 O37 S2
• SMILES: CC(C)COc1cc(C(=O)Nc2nc3cc4nc(cc(OCC(C)C)c4cc3c(c2)OCC(C)C)C(=O)N(c2nc3cc4nc(cc(OCC(C)C)c4cc3c(c2)OCC(C)C)C(=O)Nc2nc3cc4nc(cc(OCC(C)C)c4cc3c(c2)OCC(C)C)C(=O)Nc2nc3cc4nc(cc(OCC(C)C)c4cc3c(c2)OCC(C)C)C(=O)OC)Cc2ccc(OC)cc2OC)nc2c(c3c(cc12)c(cc(n3)C(=O)Nc1nc2nc(C(=O)Nc3nc4nc(C(=O)Nc5nc(NC(=O)c6cc(c7cccc(NC(=O)c8cc(c9cccc(NC(=O)c%10cc(c%11cccc(N(=O)=O)c%11n%10)OCC(C)C)c9n8)OCC(C)C)c7n6)OCC(C)C)ccc5)cc(OCC(C)C)c4cc3)cc(OCC(C)C)c2cc1)OCC(C)C)CN1C[S]2[Fe]3([S](C1)[Fe]23(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].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: 26.6118 ± 0.0013 Å
• b: 29.0835 ± 0.0013 Å
• c: 36.1175 ± 0.0012 Å
• α: 83.259 ± 0.003°
• β: 82.984 ± 0.003°
• γ: 68.182 ± 0.004°
• Cell volume: 25678 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2194
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No