Information card for entry 4502238

Structure parameters

• Chemical name: bis(2,6-dibromopyrdinium) tetrabromoferrate(III) bromide
• Formula: C10 H12 Br9 Fe N6
• Calculated formula: C10 H12 Br9 Fe N6
• SMILES: [Br-][Fe](Br)(Br)Br.[Br-].Brc1c([nH+]c(c(Br)c1)N)N.Brc1c([nH+]c(c(Br)c1)N)N
• Title of publication: The Analogy of C−Br···Br−C, C−Br···Br−Fe, and Fe−Br···Br−Fe Contacts: Crystal Structures of (26DAPH)FeBr4and (26DA35DBPH)2FeBr4·Br
• Authors of publication: Awwadi, Firas; Haddad, Salim F.; Willett, Roger D.; Twamley, Brendan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 158
• a: 15.7936 ± 0.0011 Å
• b: 15.1937 ± 0.001 Å
• c: 20.058 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4813.2 ± 0.6 ų
• Cell temperature: 81 ± 2 K
• Ambient diffraction temperature: 81 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No