Information card for entry 4079684

Structure parameters

• Formula: C12 Cl4 Fe2 O6 S2
• Calculated formula: C12 Cl4 Fe2 O6 S2
• SMILES: [Fe]12([Fe]3([S]1c1c([S]23)c(Cl)c(Cl)c(Cl)c1Cl)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Cyclic Voltammetric Studies of Chlorine-Substituted Diiron Benzenedithiolato Hexacarbonyl Electrocatalysts Inspired by the [FeFe]-Hydrogenase Active Site
• Authors of publication: Donovan, Elizabeth S.; McCormick, Joseph J.; Nichol, Gary S.; Felton, Greg A. N.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8067
• a: 7.6077 ± 0.0005 Å
• b: 8.8047 ± 0.0006 Å
• c: 14.9168 ± 0.0006 Å
• α: 82.808 ± 0.004°
• β: 80.371 ± 0.004°
• γ: 65.763 ± 0.006°
• Cell volume: 896.49 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No