Information card for entry 2218887

Structure parameters

• Chemical name: Bis{μ-2,2'-[ethane-1,2- diylbis(nitrilomethylidyne)]diphenolato}bis[(thiocyanato-κN)iron(III)]
• Formula: C17 H14 Fe N3 O2 S
• Calculated formula: C17 H14 Fe N3 O2 S
• SMILES: [Fe]123(N=C=S)[N](CC[N]1=Cc1c(cccc1)O2)=Cc1c(cccc1)O3
• Title of publication: Bis{μ-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}bis[(thiocyanato-κ<i>N</i>)iron(III)]
• Authors of publication: Hao, Lujiang; Mu, Chunhua; Kong, Binbin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1034
• a: 8.9231 ± 0.001 Å
• b: 14.0779 ± 0.001 Å
• c: 14.9716 ± 0.001 Å
• α: 90°
• β: 106.844 ± 0.001°
• γ: 90°
• Cell volume: 1800 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes