Information card for entry 4325206

Structure parameters

• Formula: C26 H45 Fe2 N2 O7 P2 S3
• Calculated formula: C26 H45 Fe2 N2 O7 P2 S3
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(S(=O)(=O)[O-])cc1)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)(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: 10.311 ± 0.002 Å
• b: 34.159 ± 0.007 Å
• c: 10.437 ± 0.002 Å
• α: 90°
• β: 91.713 ± 0.002°
• γ: 90°
• Cell volume: 3674.4 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No