Information card for entry 4079683

Structure parameters

• Formula: C12 H Cl3 Fe2 O6 S2
• Calculated formula: C12 H Cl3 Fe2 O6 S2
• 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: 7.5788 ± 0.0005 Å
• b: 8.8191 ± 0.0006 Å
• c: 14.7063 ± 0.0009 Å
• α: 88.938 ± 0.004°
• β: 80.939 ± 0.004°
• γ: 64.881 ± 0.004°
• Cell volume: 877.59 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No