Information card for entry 4084241

Structure parameters

• Formula: C29 H22 Fe2 N O4 P S
• Calculated formula: C29 H22 Fe2 N O4 P S
• SMILES: c12ccccc1[C]13=[C]45C(=CC=C1)c1cccc[n]1[Fe]14(C#[O])(C#[O])[Fe]35(C#[O])(C#[O])([P](C)(C)c3ccccc3)[S]21
• 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: 13.6517 ± 0.0012 Å
• b: 13.3882 ± 0.0011 Å
• c: 14.5907 ± 0.0012 Å
• α: 90°
• β: 94.79 ± 0.002°
• γ: 90°
• Cell volume: 2657.5 ± 0.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 7
• 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: 0.0674
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No