Information card for entry 4079561

Structure parameters

• Formula: C26 H17 Fe2 N O5 S
• Calculated formula: C26 H17 Fe2 N O5 S
• SMILES: c12ccccc1[C]13=[C]45C(C=[N]([C@@H](C)c6ccccc6)[Fe]674(C#[O])(C#[O])C(=O)[Fe]357(C#[O])(C#[O])[S]26)=CC=C1
• Title of publication: Carbon- and Sulfur-Bridged Diiron Carbonyl Complexes Containing N,C,S-Tridentate Ligands Derived from Functionalized Dibenzothiophenes: Mimics of the [FeFe]-Hydrogenase Active Site
• Authors of publication: Hirotsu, Masakazu; Santo, Kiyokazu; Hashimoto, Hideki; Kinoshita, Isamu
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7548
• a: 39.0863 ± 0.0006 Å
• b: 39.0863 ± 0.0006 Å
• c: 8.5612 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11327 ± 0.3 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No