Information card for entry 2215017

Structure parameters

• Chemical name: Bis[μ-3,5-di-2-pyridyl-1,2,4-triazolato-\ κ^4^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>N</i>^3^]bis[(methanol-\ κO)(thiocyanato-κN)iron(II)]
• Formula: C28 H24 Fe2 N12 O2 S2
• Calculated formula: C28 H24 Fe2 N12 O2 S2
• SMILES: c1cccc2c3n4[n]5c(c6cccc[n]6[Fe]65([n]5ccccc5c5n6[n]6[Fe]4([n]12)(N=C=S)([OH]C)[n]1c(c6n5)cccc1)(N=C=S)[OH]C)n3
• Title of publication: Bis(μ-3,5-di-2-pyridyl-1,2,4-triazolato-κ^4^<i>N</i>^1^,<i>N</i>^5^:<i>N</i>^2^,<i>N</i>^3^)bis[(methanol-κ<i>O</i>)(thiocyanato-κ<i>N</i>)iron(II)]
• Authors of publication: Jiang, Gang-Biao; Zeng, Xin-Nian; Fang, Yu-Sheng; Zeng, Ming-Hua; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2319 - m2319
• a: 11.5051 ± 0.0008 Å
• b: 14.291 ± 0.001 Å
• c: 9.7794 ± 0.0007 Å
• α: 90°
• β: 102.885 ± 0.001°
• γ: 90°
• Cell volume: 1567.43 ± 0.19 ų
• Cell temperature: 295 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes