Information card for entry 2221517

Structure parameters

• Chemical name: tripyridinium bis[tetrabromidoferrate(III)] bromide
• Formula: C15 H18 Br9 Fe2 N3
• Calculated formula: C15 H18 Br9 Fe2 N3
• SMILES: Br[Fe](Br)(Br)[Br-].Br[Fe](Br)(Br)[Br-].[Br-].[nH+]1ccccc1.[nH+]1ccccc1.[nH+]1ccccc1
• Title of publication: Low-temperature rerefinement of nonmerohedrally twinned tripyridinium bis[tetrabromidoferrate(III)] bromide
• Authors of publication: Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m402
• a: 7.5602 ± 0.0001 Å
• b: 14.0125 ± 0.0002 Å
• c: 13.5609 ± 0.0002 Å
• α: 90°
• β: 95.172 ± 0.001°
• γ: 90°
• Cell volume: 1430.76 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes