Information card for entry 2219163

Structure parameters

• Chemical name: Di-μ-aqua-bis[diaquabis(thiocyanato-κN)iron(II)] 4-(4-chlorophenyl)-1,2,4-triazole hexasolvate
• Formula: C52 H48 Cl6 Fe2 N22 O6 S4
• Calculated formula: C52 H48 Cl6 Fe2 N22 O6 S4
• SMILES: C(=N[Fe]1([OH2][Fe](N=C=S)(N=C=S)([OH2]1)([OH2])[OH2])([OH2])([OH2])N=C=S)=S.c1(Cl)ccc(n2cnnc2)cc1.n1ncn(c1)c1ccc(cc1)Cl.Clc1ccc(cc1)n1cnnc1.c1nncn1c1ccc(cc1)Cl.n1ncn(c1)c1ccc(cc1)Cl.n1cn(cn1)c1ccc(cc1)Cl
• Title of publication: Di-μ-aqua-bis[diaquabis(thiocyanato-κ<i>N</i>)iron(II)] 4-(4-chlorophenyl)-1,2,4-triazole hexasolvate
• Authors of publication: Li, Xiuhua; Zuo, Ya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m996 - m997
• a: 7.944 ± 0.003 Å
• b: 11.085 ± 0.005 Å
• c: 19.912 ± 0.01 Å
• α: 105.613 ± 0.01°
• β: 97.75 ± 0.01°
• γ: 97.932 ± 0.007°
• Cell volume: 1645.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.773
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes