Information card for entry 7705786

Structure parameters

• Formula: C47 H53 B Cl Fe N6 S
• Calculated formula: C47 H53 B Cl Fe N6 S
• 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: 10.5475 ± 0.0002 Å
• b: 14.188 ± 0.0003 Å
• c: 14.5112 ± 0.0004 Å
• α: 78.014 ± 0.002°
• β: 89.101 ± 0.002°
• γ: 86.0173 ± 0.0019°
• Cell volume: 2119.1 ± 0.09 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No