Information card for entry 2220575

Structure parameters

• Chemical name: Bis(triethylammonium) bis(μ-pyrazine-2,3-dithiolato)bis(pyrazine-2,3-dithiolato)diferrate(III) methanol disolvate
• Formula: C30 H48 Fe2 N10 O2 S8
• Calculated formula: C30 H48 Fe2 N10 O2 S8
• SMILES: C([NH+](CC)CC)C.OC.[S]12[Fe]3(Sc4c(nccn4)S3)([S]3c4c(nccn4)S[Fe]423Sc2c(nccn2)S4)Sc2c1nccn2.C([NH+](CC)CC)C.OC
• Title of publication: Bis(triethylammonium) bis(μ-pyrazine-2,3-dithiolato)bis(pyrazine-2,3-dithiolato)diferrate(III) methanol disolvate
• Authors of publication: Yamaguchi, Toshiki; Masaoka, Shigeyuki; Sakai, Ken
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m77 - m78
• a: 14.2375 ± 0.0015 Å
• b: 7.95 ± 0.0008 Å
• c: 17.7456 ± 0.0018 Å
• α: 90°
• β: 95.293 ± 0.001°
• γ: 90°
• Cell volume: 2000 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0223
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes