Information card for entry 4132745

Structure parameters

• Formula: C18 H15 Fe2 N O8 S2
• Calculated formula: C18 H15 Fe2 N O8 S2
• SMILES: [Fe]12([Fe]3([S]1CN(c1c(cc(C(=O)OCC)cc1)C)C[S]23)(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: 12.0292 ± 0.0008 Å
• b: 11.9367 ± 0.0007 Å
• c: 16.3521 ± 0.001 Å
• α: 90°
• β: 111.147 ± 0.002°
• γ: 90°
• Cell volume: 2189.9 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No