Information card for entry 4084242

Structure parameters

• Formula: C34 H33 Fe N O P2 S
• Calculated formula: C34 H33 Fe N O P2 S
• SMILES: c12ccccc1c1c3c(ccc1)c1cccc[n]1[Fe]3(C#[O])([P](C)(C)c1ccccc1)([P](C)(C)c1ccccc1)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: 10.1007 ± 0.0004 Å
• b: 10.7986 ± 0.0007 Å
• c: 15.3504 ± 0.001 Å
• α: 86.39 ± 0.007°
• β: 71.96 ± 0.006°
• γ: 70.393 ± 0.005°
• Cell volume: 1498.13 ± 0.17 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No