Information card for entry 4335325

Structure parameters

• Formula: C58 H67 F6 Fe N13 O10 S2
• Calculated formula: C58 H67 F6 Fe N13 O10 S2
• Title of publication: Bioinspired Nonheme Iron Complexes Derived from an Extended Series of N,N,O-Ligated BAIP Ligands
• Authors of publication: Marcel A. H. Moelands; Sjoerd Nijsse; Emma Folkertsma; Bas de Bruin; Martin Lutz; Anthony L. Spek; Robertus J. M. Klein Gebbink
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7394 - 7410
• a: 11.7689 ± 0.0002 Å
• b: 26.0832 ± 0.0006 Å
• c: 22.7901 ± 0.0006 Å
• α: 90°
• β: 112.868 ± 0.0008°
• γ: 90°
• Cell volume: 6446.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No