Information card for entry 7040816

Structure parameters

• Formula: C37 H37 Fe N O P2 S2
• Calculated formula: C37 H37 Fe N O P2 S2
• SMILES: [Fe]12([P](c3ccccc3)(CN(C[P]1(c1ccccc1)c1ccccc1)CCC)c1ccccc1)(Sc1cc(ccc1S2)C)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: 9.7553 ± 0.0017 Å
• b: 16.584 ± 0.003 Å
• c: 21.46 ± 0.004 Å
• α: 90°
• β: 98.659 ± 0.004°
• γ: 90°
• Cell volume: 3432.3 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1424
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No