Information card for entry 4335320

Structure parameters

• Formula: C46 H72 F6 Fe N8 O10 S2
• Calculated formula: C46 H72 F6 Fe N8 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: 12.7766 ± 0.0001 Å
• b: 13.9229 ± 0.0001 Å
• c: 27.2566 ± 0.0004 Å
• α: 80.822 ± 0.0003°
• β: 84.8511 ± 0.0004°
• γ: 67.7105 ± 0.0007°
• Cell volume: 4426.61 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No