Information card for entry 7713582

Structure parameters

• Formula: C47 H44 F6 Fe N6 O6 P2 S2
• Calculated formula: C47 H44 F6 Fe N6 O6 P2 S2
• SMILES: [Fe]12([P](Cc3[n]2c(ccc3)C[N]1=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: FeII complexes supported by an Iminophosphorane ligand: Synthesis and Reactivity
• Authors of publication: Tannoux, Thibault; Mazaud, Louis; Cheisson, Thibault; Casaretto, Nicolas; Auffrant, Audrey
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.2743 ± 0.0012 Å
• b: 25.414 ± 0.003 Å
• c: 18.9605 ± 0.0017 Å
• α: 90°
• β: 93.233 ± 0.004°
• γ: 90°
• Cell volume: 4942.9 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No