Information card for entry 4084243

Structure parameters

• Formula: C40 H26 Cl4 Fe2 N2 O4 S2
• Calculated formula: C40 H26 Cl4 Fe2 N2 O4 S2
• Title of publication: Diiron Carbonyl Complexes Bearing an N,C,S-Pincer Ligand: Reactivity toward Phosphines, Heterolytic Fe‒Fe Cleavage, and Electrocatalytic Proton Reduction
• Authors of publication: Hirotsu, Masakazu; Santo, Kiyokazu; Tsuboi, Chiaki; Kinoshita, Isamu
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4260
• a: 16.1004 ± 0.0012 Å
• b: 13.1729 ± 0.0009 Å
• c: 18.3841 ± 0.0014 Å
• α: 90°
• β: 106.263 ± 0.002°
• γ: 90°
• Cell volume: 3743 ± 0.5 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No