Information card for entry 7115452

Structure parameters

• Formula: C13 H15 Fe2 O6 P S2
• Calculated formula: C13 H15 Fe2 O6 P S2
• SMILES: [Fe]12([Fe]3([S]1[C@H]1C(=O)[C@@H]([S]23)CC1)(C#[O])(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: 8.9553 ± 0.0015 Å
• b: 10.2137 ± 0.0016 Å
• c: 11.056 ± 0.003 Å
• α: 105.403 ± 0.003°
• β: 93.507 ± 0.003°
• γ: 112.215 ± 0.002°
• Cell volume: 887.6 ± 0.3 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: 0.046
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No