Information card for entry 7103529

Structure parameters

• Formula: C38 H41 F6 Fe2 N O11 P2 S4
• Calculated formula: C38 H41 F6 Fe2 N O11 P2 S4
• SMILES: [Fe]1234([Fe]5([S]2CCC[S]35)(C#[O])(C#[O])(C#[O])[H]4)([P](c2ccccc2)(C[NH+](C[P]1(c1ccccc1)c1ccccc1)CCC)c1ccccc1)C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: A proton-hydride diiron complex with a base-containing diphosphine ligand relevant to the [FeFe]-hydrogenase active site.
• Authors of publication: Wang, Ning; Wang, Mei; Zhang, Tingting; Li, Ping; Liu, Jihong; Sun, Licheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 44
• Pages of publication: 5800 - 5802
• a: 37.62 ± 0.02 Å
• b: 11.521 ± 0.007 Å
• c: 21.396 ± 0.014 Å
• α: 90°
• β: 92.072 ± 0.008°
• γ: 90°
• Cell volume: 9267 ± 10 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No