Information card for entry 4332974

Structure parameters

• Formula: C46 H35 Fe O3 P S4
• Calculated formula: C46 H35 Fe O3 P S4
• SMILES: [Fe]12(SC(c3ccccc3)=C(S1)c1ccccc1)(SC(c1ccccc1)=C(S2)c1ccccc1)[P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
• Title of publication: Electronic Structure of Mononuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes Containing a Fifth Cyanide or Phosphite Ligand: A Combined Experimental and Computational Study
• Authors of publication: Patra, Apurba K.; Bill, Eckhard; Bothe, Eberhard; Chlopek, Krzysztof; Neese, Frank; Weyhermüller, Thomas; Stobie, Keira; Ward, Michael D.; McCleverty, Jon A.; Wieghardt, Karl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 7877 - 7890
• a: 11.0782 ± 0.0019 Å
• b: 13.382 ± 0.004 Å
• c: 14.845 ± 0.004 Å
• α: 105.02 ± 0.03°
• β: 91.495 ± 0.018°
• γ: 107.803 ± 0.019°
• Cell volume: 2010.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No