Information card for entry 4325207

Structure parameters

• Formula: C29 H47 Cl10 Fe2 N2 O11 P S3
• Calculated formula: C24 H37 Fe2 N2 O11 P S3
• SMILES: [Fe]12([Fe]3([P](OC)(OC)OC)([S]1CN(C[S]23)c1ccc(S(=O)(=O)[O-])cc1)(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: 14.046 ± 0.014 Å
• b: 33.262 ± 0.015 Å
• c: 16.28 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7606 ± 16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1654
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No