Information card for entry 4332674

Structure parameters

• Formula: C66 H60 Cl4 Fe2 S8
• Calculated formula: C66 H60 Cl4 Fe2 S8
• SMILES: S1C(=C(S[Fe]2341SC(c1ccc(cc1)C)=C([S]2[Fe]124(SC(c4ccc(cc4)C)=C(S1)c1ccc(cc1)C)SC(=C([S]32)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.ClCCl.C(Cl)Cl
• Title of publication: Dinuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes: [FeIII2(L)4]n(n= 2−, 1−, 0, 1+)
• Authors of publication: Patra, Apurba K.; Bill, Eckhard; Weyhermüller, Thomas; Stobie, Keira; Bell, Zoe; Ward, Michael D.; McCleverty, Jon A.; Wieghardt, Karl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6541 - 6548
• a: 9.164 ± 0.006 Å
• b: 11.82 ± 0.005 Å
• c: 15.623 ± 0.012 Å
• α: 97.05 ± 0.04°
• β: 102.86 ± 0.05°
• γ: 107.81 ± 0.03°
• Cell volume: 1537.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No