Information card for entry 4132744

Structure parameters

• Formula: C16 H13 Fe2 N O6 S2
• Calculated formula: C16 H13 Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccccc1CC)(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: 7.63 ± 0.001 Å
• b: 11.4442 ± 0.0015 Å
• c: 12.1777 ± 0.0016 Å
• α: 66.08 ± 0.002°
• β: 82.174 ± 0.003°
• γ: 78.089 ± 0.003°
• Cell volume: 949.5 ± 0.2 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: 0.0325
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No