Information card for entry 4325208

Structure parameters

• Formula: C39 H43 Fe2 N2 O8 P S3
• Calculated formula: C39 H43 Fe2 N2 O8 P S3
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(S(=O)(=O)[O-])cc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC
• 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: 10.1101 ± 0.0018 Å
• b: 11.2927 ± 0.0019 Å
• c: 18.607 ± 0.003 Å
• α: 102.336 ± 0.006°
• β: 93.946 ± 0.006°
• γ: 90.895 ± 0.006°
• Cell volume: 2069.4 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No