Information card for entry 7227428

Structure parameters

• Formula: C10 H8 Fe2 O6 S2
• Calculated formula: C10 H8 Fe2 O6 S2
• Title of publication: Direct synthesis of phenol by novel [FeFe]-hydrogenase model complexes as catalysts of benzene hydroxylation with H2O2
• Authors of publication: Zhang, Xia; Zhang, Tianyong; Li, Bin; Zhang, Guanghui; Hai, Li; Ma, Xiaoyuan; Wu, Wubin
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 2934
• a: 9.4793 ± 0.0011 Å
• b: 11.192 ± 0.0011 Å
• c: 15.6287 ± 0.0015 Å
• α: 91.437 ± 0.001°
• β: 101.32 ± 0.002°
• γ: 113.66 ± 0.002°
• Cell volume: 1479.2 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No