Information card for entry 4325210

Structure parameters

• Formula: C18 H18 Fe2 N Na O11 S3
• Calculated formula: C18 H18 Fe2 N Na O11 S3
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(S(=O)(=O)[O-])cc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[Na+].O1CCCC1.O
• Title of publication: Sulfonated Diiron Complexes as Water-Soluble Models of the [Fe-Fe]-Hydrogenase Enzyme Active Site
• Authors of publication: Michael L. Singleton; Danielle J. Crouthers; Robert P. Duttweiler; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5015 - 5026
• a: 6.4151 ± 0.0009 Å
• b: 12.6371 ± 0.0009 Å
• c: 15.6834 ± 0.0016 Å
• α: 96.703 ± 0.002°
• β: 95.498 ± 0.009°
• γ: 98.239 ± 0.01°
• Cell volume: 1241.5 ± 0.2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No