Information card for entry 2016179

Structure parameters

• Common name: (4,4'-DPyH2)2.(FeBr4)3.Br
• Chemical name: bis(4,4'-bipyridinium) tris[tetrabromidoferrate(III)] bromide
• Formula: C20 H20 Br13 Fe3 N4
• Calculated formula: C20 H20 Br13 Fe3 N4
• SMILES: Br[Fe](Br)(Br)[Br-].[Fe](Br)(Br)(Br)[Br-].[Fe](Br)(Br)(Br)[Br-].c1(c2cc[nH+]cc2)cc[nH+]cc1.[Br-].c1(c2cc[nH+]cc2)cc[nH+]cc1
• Title of publication: A novel framework of N—H···Br hydrogen bonds forming Br(4,4'-bipyridinium)~4~ supramolecular synthons: bis(4,4'-bipyridinium) tris[tetrabromidoferrate(III)] bromide
• Authors of publication: Ali, Basem Fares; Al-Far, Rawhi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m451 - m453
• a: 11.5536 ± 0.0006 Å
• b: 18.4508 ± 0.0009 Å
• c: 18.9844 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4047 ± 0.4 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes