Information card for entry 7040815

Structure parameters

• Formula: C41 H39 Cl2 Fe2 N O4 P2 S2
• Calculated formula: C41 H39 Cl2 Fe2 N O4 P2 S2
• SMILES: [Fe]123([Fe]4([S]2c2c([S]34)ccc(c2)C)(C#[O])(C#[O])C#[O])([P](c2ccccc2)(CN(C[P]1(c1ccccc1)c1ccccc1)CCC)c1ccccc1)C#[O].C(Cl)Cl
• Title of publication: Effect of the S-to-S bridge on the redox properties and H2 activation performance of diiron complexes related to the [FeFe]-hydrogenase active site.
• Authors of publication: Cheng, Minglun; Wang, Mei; Zheng, Dehua; Sun, Licheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17687 - 17696
• a: 17.3996 ± 0.0003 Å
• b: 13.018 ± 0.0002 Å
• c: 20.6028 ± 0.0005 Å
• α: 90°
• β: 113.593 ± 0.001°
• γ: 90°
• Cell volume: 4276.62 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No