Information card for entry 4132746

Structure parameters

• Formula: C15 H11 Fe2 N O6 S2
• Calculated formula: C15 H11 Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccccc1C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Oxygen-Tolerant H₂ Production by [FeFe]-H₂ase Active Site Mimics Aided by Second Sphere Proton Shuttle.
• Authors of publication: Ahmed, Md Estak; Dey, Subal; Darensbourg, Marcetta Y.; Dey, Abhishek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 39
• Pages of publication: 12457 - 12468
• a: 7.5764 ± 0.0016 Å
• b: 10.35 ± 0.002 Å
• c: 12.755 ± 0.003 Å
• α: 93.763 ± 0.005°
• β: 104.601 ± 0.005°
• γ: 107.684 ± 0.005°
• Cell volume: 911.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No