Information card for entry 7705787

Structure parameters

• Formula: C20 H23 F6 Fe N7 O6 S2
• Calculated formula: C20 H23 F6 Fe N7 O6 S2
• Title of publication: Nonheme iron-thiolate complexes as structural models of sulfoxide synthase active sites.
• Authors of publication: Ekanayake, Danushka M.; Fischer, Anne A.; Elwood, Maya E.; Guzek, Alexandra M.; Lindeman, Sergey V.; Popescu, Codrina V.; Fiedler, Adam T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17745 - 17757
• a: 9.5013 ± 0.0003 Å
• b: 11.2872 ± 0.0003 Å
• c: 13.9411 ± 0.0004 Å
• α: 108.709 ± 0.002°
• β: 90.333 ± 0.002°
• γ: 104.252 ± 0.002°
• Cell volume: 1366.64 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No