Information card for entry 1530694

Structure parameters

• Formula: C11 H7 Fe2 N O6 S2
• Calculated formula: C11 H7 Fe2 N O6 S2
• SMILES: C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1CN(C[S]23)CC#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: 9.127 ± 0.002 Å
• b: 9.176 ± 0.002 Å
• c: 10.453 ± 0.003 Å
• α: 102.454 ± 0.009°
• β: 105.352 ± 0.009°
• γ: 97.467 ± 0.009°
• Cell volume: 807.9 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.15 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: 0.0525
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No