Information card for entry 7705784

Structure parameters

• Formula: C26 H28 F3 Fe N5 O3 S2
• Calculated formula: C26 H28 F3 Fe N5 O3 S2
• SMILES: [Fe]123(Sc4c(cc(cc4C)C)C)[N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3c[nH]c1.S(=O)(=O)([O-])C(F)(F)F
• 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: 9.0531 ± 0.0004 Å
• b: 12.0362 ± 0.0005 Å
• c: 13.5471 ± 0.0006 Å
• α: 75.96 ± 0.004°
• β: 80.757 ± 0.004°
• γ: 78.901 ± 0.003°
• Cell volume: 1395.18 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No