Information card for entry 7044248

Structure parameters

• Formula: C28 H24 Fe2 N2 O6 S3
• Calculated formula: C28 H24 Fe2 N2 O6 S3
• SMILES: [Fe]12(C#[O])(C#[O])(C#[O])[S]3[Fe]2([S]1SC3=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O]
• 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: 8.8189 ± 0.0003 Å
• b: 14.3858 ± 0.0007 Å
• c: 23.8316 ± 0.0012 Å
• α: 90°
• β: 92.563 ± 0.003°
• γ: 90°
• Cell volume: 3020.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No