Information card for entry 4131725

Structure parameters

• Formula: C105 H88 As3 Fe N4 O17
• Calculated formula: C105 H88 As3 Fe N4 O17
• SMILES: [Fe]12345Oc6c(O1)cccc6C(=O)N[C@H]1COC(=O)[C@@H](NC(=O)c6c(O2)c(O3)ccc6)COC(=O)[C@@H](NC(=O)c2c(O4)c(O5)ccc2)COC1=O.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=CN(C)C.O.[Fe]12345Oc6c(O1)cccc6C(=O)N[C@@H]1COC(=O)[C@H](NC(=O)c6c(O2)c(O3)ccc6)COC(=O)[C@H](NC(=O)c2c(O4)c(O5)ccc2)COC1=O.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=CN(C)C.O
• Title of publication: Determination of the Molecular Structures of Ferric Enterobactin and Ferric Enantioenterobactin Using Racemic Crystallography.
• Authors of publication: Johnstone, Timothy C.; Nolan, Elizabeth M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 42
• Pages of publication: 15245 - 15250
• a: 23.005 ± 0.005 Å
• b: 14.524 ± 0.003 Å
• c: 30.713 ± 0.008 Å
• α: 90°
• β: 92.742 ± 0.009°
• γ: 90°
• Cell volume: 10250 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1856
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2225
• Weighted residual factors for all reflections included in the refinement: 0.2675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No