Information card for entry 1530695

Structure parameters

• Formula: C11 H9 Fe2 N O6 S2
• Calculated formula: C11 H9 Fe2 N O6 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)CC=C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Toward a tunable synthetic [FeFe] hydrogenase mimic: single-chain nanoparticles functionalized with a single diiron cluster
• Authors of publication: Tooley, C. A.; Pazicni, S.; Berda, E. B.
• Journal of publication: Polym. Chem.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 44
• Pages of publication: 7646
• a: 6.8072 ± 0.0009 Å
• b: 18.152 ± 0.002 Å
• c: 13.3181 ± 0.0016 Å
• α: 90°
• β: 90.497 ± 0.004°
• γ: 90°
• Cell volume: 1645.6 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No