Information card for entry 7044249

Structure parameters

• Formula: C34 H36 Fe2 N2 O6 S3
• Calculated formula: C34 H36 Fe2 N2 O6 S3
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1C(S[S]23)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Small iron‒carbonyl clusters bearing imidazolium-2-trithioperoxycarboxylate ligands
• Authors of publication: Beltrán Álvarez, Tomás Francisco F.; Zaragoza, Guillermo; Delaude, Lionel
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 37.437 ± 0.003 Å
• b: 10.2622 ± 0.0004 Å
• c: 37.6634 ± 0.0016 Å
• α: 90°
• β: 95.91 ± 0.002°
• γ: 90°
• Cell volume: 14392.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No