Information card for entry 7012291

Structure parameters

• Common name: Compound 4a
• Formula: C11 H12 Fe2 O5 S3
• Calculated formula: C11 H12 Fe2 O5 S3
• 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: 18.467 ± 0.0016 Å
• b: 10.9622 ± 0.0012 Å
• c: 16.9055 ± 0.0018 Å
• α: 90°
• β: 105.267 ± 0.008°
• γ: 90°
• Cell volume: 3301.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No