Information card for entry 2235938

Structure parameters

• Chemical name: Di-μ-aqua-bis[diaquabis(thiocyanato-κ<i>N</i>)iron(II)]– 1,4-bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene (1/3)
• Formula: C34 H36 Fe2 N22 O6 S4
• Calculated formula: C34 H36 Fe2 N22 O6 S4
• SMILES: c1n(cnn1)c1ccc(cc1)n1cnnc1.n1(cnnc1)c1ccc(n2cnnc2)cc1.[OH2][Fe]1([OH2][Fe]([OH2])([OH2]1)([OH2])(N=C=S)N=C=S)(N=C=S)(N=C=S)[OH2].c1n(cnn1)c1ccc(cc1)n1cnnc1
• Title of publication: The monoclinic form of di-μ-aqua-bis[diaquabis(thiocyanato-κ<i>N</i>)iron(II)]–1,4-bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene (1/3)
• Authors of publication: Liu, Yuan-Yuan; Yang, Pan; Ding, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1036 - m1037
• a: 7.828 ± 0.002 Å
• b: 14.198 ± 0.004 Å
• c: 19.846 ± 0.005 Å
• α: 90°
• β: 97.212 ± 0.004°
• γ: 90°
• Cell volume: 2188.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes