Information card for entry 7012293

Structure parameters

• Common name: Compound 5a
• Formula: C19 H32 Fe2 N2 O4 S3
• Calculated formula: C19 H32 Fe2 N2 O4 S3
• SMILES: [Fe]12([Fe]34([S]1CC(C[S]23)(C[S]4C)C)(C#[O])C#[O])(C#[O])(C#[O])C#N.[N+](CC)(CC)(CC)CC
• 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: 8.299 ± 0.0014 Å
• b: 9.357 ± 0.004 Å
• c: 16.534 ± 0.003 Å
• α: 85.87 ± 0.02°
• β: 78.327 ± 0.013°
• γ: 77.9 ± 0.02°
• Cell volume: 1228.9 ± 0.6 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0671
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No