Information card for entry 4068143

Structure parameters

• Formula: C22 H38 Cl2 F12 Fe2 N4 O9 P4 S2
• Calculated formula: C22 H38 Cl2 F12 Fe2 N4 O9 P4 S2
• SMILES: C(#[O])[Fe]1234(C(=O)[Fe]54(C#[O])([S]2CCC[S]35)([P](OC)(OC)OC)[P](OC)(OC)OC)=C2N(C=CN2C)CN2C=1N(C=C2)C.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electrochemical and Theoretical Studies of the Impact of the Chelating Ligand on the Reactivity of [Fe2(CO)4(κ2-LL)(μ-pdt)]+Complexes with Different Substrates (LL = IMe-CH2-IMe, dppe; IMe= 1-Methylimidazol-2-ylidene)
• Authors of publication: Chouffai, Dounia; Zampella, Giuseppe; Capon, Jean-François; Gioia, Luca De; Goff, Alan Le; Pétillon, François Y.; Schollhammer, Philippe; Talarmin, Jean
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 1082
• a: 11.1098 ± 0.0006 Å
• b: 27.5014 ± 0.0012 Å
• c: 13.702 ± 0.0006 Å
• α: 90°
• β: 90.515 ± 0.005°
• γ: 90°
• Cell volume: 4186.3 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 9
• 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: 0.1475
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No