Information card for entry 7115451

Structure parameters

• Formula: C15 H24 Fe2 O5 P2 S2
• Calculated formula: C15 H24 Fe2 O5 P2 S2
• SMILES: [Fe]12([Fe]3([S]1[C@@H]1C(=O)[C@H]([S]23)CC1)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O]
• Title of publication: The influence of a S-to-S bridge in diiron dithiolate models on the oxidation reaction: a mimic of the Hairox state of [FeFe]-hydrogenases
• Authors of publication: Dehua Zheng; Mei Wang; Lin Chen; Ning Wang; Minglun Cheng; Licheng Sun
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9255
• a: 10.158 ± 0.004 Å
• b: 12.393 ± 0.005 Å
• c: 17.576 ± 0.006 Å
• α: 92.45 ± 0.006°
• β: 92.727 ± 0.006°
• γ: 95.945 ± 0.006°
• Cell volume: 2195.7 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No