Information card for entry 2229407

Structure parameters

• Chemical name: Tris(4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')iron(II) tetrabromidoferrate(III) bromide
• Formula: C18 H12 Br5 Fe2 N6 S6
• Calculated formula: C18 H12 Br5 Fe2 N6 S6
• SMILES: c1[n]2c(cs1)c1csc[n]1[Fe]132([n]2c(c4csc[n]14)csc2)[n]1c(c2csc[n]32)csc1.[Br-][Fe](Br)(Br)Br.[Br-]
• Title of publication: Tris(4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')iron(II) tetrabromidoferrate(III) bromide
• Authors of publication: Abedi, Anita; Amani, Vahid; Safari, Nasser
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m311 - m312
• a: 12.0638 ± 0.0007 Å
• b: 12.0638 ± 0.0007 Å
• c: 17.6907 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2229.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes