Information card for entry 4105605

Structure parameters

• Formula: C39.59 H47.59 F3.25 Fe N3 O3.25 S2
• Calculated formula: C39.5845 H47.5845 F3.2493 Fe N3 O3.2493 S2
• Title of publication: O2 Activation by Bis(imino)pyridine Iron(II)-Thiolate Complexes
• Authors of publication: Yosra M. Badiei; Maxime A. Siegler; David P. Goldberg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1274 - 1277
• a: 12.736 ± 0.0002 Å
• b: 18.304 ± 0.0003 Å
• c: 17.2827 ± 0.0003 Å
• α: 90°
• β: 99.0194 ± 0.0017°
• γ: 90°
• Cell volume: 3979.12 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No