Information card for entry 7040817

Structure parameters

• Formula: C42 H42 Fe2 N2 O4 P2 S2
• Calculated formula: C42 H42 Fe2 N2 O4 P2 S2
• SMILES: [Fe]123([Fe]4([S]1CN(C[S]24)Cc1ccccc1)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)CN(C[P]3(c1ccccc1)c1ccccc1)CCC)C#[O]
• 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: 11.2393 ± 0.0003 Å
• b: 11.3322 ± 0.0003 Å
• c: 16.663 ± 0.0004 Å
• α: 81.605 ± 0.002°
• β: 78.208 ± 0.002°
• γ: 87.034 ± 0.002°
• Cell volume: 2054.72 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.147
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No