Information card for entry 4305673

Structure parameters

• Formula: C21 H22 Fe2 N2 O5 S2
• Calculated formula: C21 H22 Fe2 N2 O5 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)C)(C#[O])(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: 8.2476 ± 0.0016 Å
• b: 8.4092 ± 0.0017 Å
• c: 17.62 ± 0.004 Å
• α: 103.22 ± 0.03°
• β: 91.81 ± 0.03°
• γ: 100.43 ± 0.03°
• Cell volume: 1166.6 ± 0.5 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: 0.0483
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No