Information card for entry 7227430

Structure parameters

• Formula: C27 H23 Fe2 O5 P S2
• Calculated formula: C27 H23 Fe2 O5 P 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: 9.846 ± 0.002 Å
• b: 11.197 ± 0.002 Å
• c: 13.562 ± 0.002 Å
• α: 96.013 ± 0.003°
• β: 93.089 ± 0.004°
• γ: 111.076 ± 0.005°
• Cell volume: 1380.7 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No