Information card for entry 7012292

Structure parameters

• Common name: Compound 4b
• Formula: C17 H16 Fe2 O5 S3
• Calculated formula: C17 H16 Fe2 O5 S3
• SMILES: [Fe]12([Fe]34([S]1CC(C[S]23)(C[S]4Cc1ccccc1)C)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: All-iron hydrogenase: synthesis, structure and properties of {2Fe3S}-assemblies related to the di-iron sub-site of the H-clusterElectronic supplementary information (ESI) available: crystal and structure refinement data for complexes 4a, 4b and 5a. See http://www.rsc.org/suppdata/dt/b2/b209690k/
• Authors of publication: Razavet, Mathieu; Davies, Sian C.; Hughes, David L.; Barclay, J. Elaine; Evans, David J.; Fairhurst, Shirley A.; Liu, Xiaoming; Pickett, Christopher J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 586
• a: 9.8755 ± 0.0011 Å
• b: 11.3853 ± 0.0013 Å
• c: 10.3912 ± 0.0013 Å
• α: 110.555 ± 0.01°
• β: 92.983 ± 0.009°
• γ: 104.374 ± 0.009°
• Cell volume: 1047.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No