Information card for entry 4305672

Structure parameters

• Formula: C15 H23 Fe2 N2 O4 P S2
• Calculated formula: C15 H23 Fe2 N2 O4 P S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])=C1N(C=CN1C)C)([P](C)(C)C)(C#[O])C#[O]
• Title of publication: Series of Mixed Valent Fe(II)Fe(I) Complexes That Model the Hox State of [FeFe]Hydrogenase: Redox Properties, Density-Functional Theory Investigation, and Reactivities with Extrinsic CO
• Authors of publication: Christine M. Thomas; Tianbiao Liu; Michael B. Hall; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7009 - 7024
• a: 13.8786 ± 0.0019 Å
• b: 9.1441 ± 0.0012 Å
• c: 33.301 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4226.1 ± 1 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No