Information card for entry 1559338

Structure parameters

• Formula: C195 H198 Cl Fe2 N30 O35 S2
• Calculated formula: C195 H198 Cl Fe2 N30 O35 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)Cc1c2nc(C(=O)Nc3nc4c(c(OCC(C)C)c3)cc3c(nc(C(=O)Nc5nc6c(c(OCC(C)C)c5)cc5c(nc(C(=O)Nc7nc8c(c(OCC(C)C)c7)cc7c(nc(C(=O)Nc9nc%10c(c(OC[C](C)C)c9)cc9c(OCC(C)C)cc(nc9c%10)C(=O)OC)cc7OCC(C)C)c8)cc5OCC(C)C)c6)cc3OCC(C)C)c4)cc(OCC(C)C)c2cc2c1nc(C(=O)Nc1nc3nc(cc(OCC(C)C)c3cc1)C(=O)Nc1nc3nc(C(=O)Nc4nc(NC(=O)c5nc6c(cccc6NC(=O)c6nc7c(c(OCC(C)C)c6)cccc7NC(=O)c6nc7c(N(=O)=O)cccc7c(OCC(C)C)c6)c(OCC(C)C)c5)ccc4)cc(OCC(C)C)c3cc1)cc2OCC(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Clc1ccccc1
• 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: 17.496 ± 0.004 Å
• b: 21.656 ± 0.004 Å
• c: 33.846 ± 0.007 Å
• α: 97.71 ± 0.03°
• β: 104.52 ± 0.03°
• γ: 97.62 ± 0.03°
• Cell volume: 12116 ± 5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1555
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2277
• Weighted residual factors for all reflections included in the refinement: 0.2566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No