Information card for entry 1568165

Structure parameters

• Formula: C256 H432 Fe4 N28 O186 S12
• Calculated formula: C192 H174 Fe4 N24 O90 S12
• SMILES: c12ccc(cc1S(=O)(=O)[O-])[N]1=Cc3ccc(OCCO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@H](O4)CO)c[n]3[Fe]3451[N](c1ccc(c(c1)S(=O)(=O)[O-])Oc1ccc([N]6[Fe]78([N](c9ccc(O2)c(S(=O)(=O)[O-])c9)=Cc2[n]7cc(cc2)OCCO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)([N](c2ccc(Oc7ccc(cc7S(=O)(=O)[O-])[N]3=Cc3ccc(OCCO[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)c[n]53)c(S(=O)(=O)[O-])c2)=Cc2[n]8cc(cc2)OCCO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[n]2c(C=6)ccc(c2)OCCO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)cc1S(=O)(=O)[O-])=Cc1ccc(OCCO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)c[n]41.c12ccc(cc1S(=O)(=O)[O-])[N]1=Cc3ccc(O)c[n]3[Fe]3451[N](c1ccc(c(c1)S(=O)(=O)[O-])Oc1ccc([N]6[Fe]78([N](c9ccc(O2)c(S(=O)(=O)[O-])c9)=Cc2[n]7cc(cc2)O)([N](c2ccc(Oc7ccc(cc7S(=O)(=O)[O-])[N]3=Cc3ccc(O)c[n]53)c(S(=O)(=O)[O-])c2)=Cc2[n]8cc(cc2)O)[n]2c(C=6)ccc(c2)O)cc1S(=O)(=O)[O-])=Cc1ccc(O)c[n]41
• Title of publication: Programmable synthesis of well-defined, glycosylated iron(ii) supramolecular assemblies with multivalent protein-binding capabilities.
• Authors of publication: Schwab, Jake H.; Bailey, Jake B.; Gembicky, Milan; Stauber, Julia M.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1018 - 1026
• a: 22.1273 ± 0.0009 Å
• b: 22.1273 ± 0.0009 Å
• c: 62.674 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26575 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2421
• Weighted residual factors for all reflections included in the refinement: 0.2881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No