Information card for entry 7227429

Structure parameters

• Formula: C27 H41 Fe2 O5 P S2
• Calculated formula: C27 H41 Fe2 O5 P S2
• SMILES: [Fe]12([Fe]3([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)([S]1CC([S]23)CC)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 13.8434 ± 0.0014 Å
• b: 12.6809 ± 0.0014 Å
• c: 17.6 ± 0.002 Å
• α: 90°
• β: 102.58 ± 0.002°
• γ: 90°
• Cell volume: 3015.5 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No