Information card for entry 4083203

Structure parameters

• Formula: C12 H13 Fe2 N O6 S2
• Calculated formula: C12 H13 Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)C(C)(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Conformational Mobility and Pendent Base Effects on Electrochemistry of Synthetic Analogues of the [FeFe]-Hydrogenase Active Site
• Authors of publication: Crouthers, Danielle J.; Denny, Jason A.; Bethel, Ryan D.; Munoz, David G.; Darensbourg, Marcetta Y.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4747
• a: 7.418 ± 0.003 Å
• b: 11.3619 ± 0.0016 Å
• c: 11.7402 ± 0.0016 Å
• α: 116.125 ± 0.003°
• β: 98.235 ± 0.005°
• γ: 96.54 ± 0.005°
• Cell volume: 861.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No