Information card for entry 7705785

Structure parameters

• Formula: C22 H23 F6 Fe N7 O6 S2
• Calculated formula: C22 H23 F6 Fe N7 O6 S2
• SMILES: [Fe]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3c[nH]c1)([N]#CC)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.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: 18.4246 ± 0.0003 Å
• b: 10.08864 ± 0.00008 Å
• c: 16.8017 ± 0.0003 Å
• α: 90°
• β: 109.973 ± 0.0018°
• γ: 90°
• Cell volume: 2935.24 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0691
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No