Information card for entry 4502237

Structure parameters

• Chemical name: (2,6-Diaminopyridinium)tetrabromoferrate(III)
• Formula: C5 H8 Br4 Fe N3
• Calculated formula: C5 H8 Br4 Fe N3
• SMILES: Br[Fe](Br)(Br)[Br-].[nH+]1c(N)cccc1N
• 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: 6.9711 ± 0.0008 Å
• b: 9.0461 ± 0.0013 Å
• c: 21.165 ± 0.002 Å
• α: 90°
• β: 106.014 ± 0.007°
• γ: 90°
• Cell volume: 1282.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No