Information card for entry 2008372

Structure parameters

• Chemical name: μ-Oxo-bis-[N,N'-ehtylene-bis(2-thioacetophenonidenimine)iron(III)]
• Formula: C36 H36 Fe2 N4 O S4
• Calculated formula: C36 H36 Fe2 N4 O S4
• SMILES: [Fe]123(Sc4c(C(=[N]2CC[N]3=C(c2c(S1)cccc2)C)C)cccc4)O[Fe]123Sc4ccccc4C(=[N]2CC[N]3=C(c2c(S1)cccc2)C)C
• Title of publication: μ-Oxo-bis[<i>N</i>,<i>N</i>'-ethylenebis(2-thioacetophenonidenimine)iron(III)]
• Authors of publication: Karsten, Peter; Strähle, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 488 - 489
• a: 11.663 ± 0.004 Å
• b: 25.704 ± 0.005 Å
• c: 12.07 ± 0.004 Å
• α: 90°
• β: 103.856 ± 0.014°
• γ: 90°
• Cell volume: 3513.1 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections: 0.931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No