Information card for entry 2231930

Structure parameters

• Chemical name: 4,4'-Bipyridine-1,1'-diium 2,3,5,6-tetrabromoterephthalate dihydrate
• Formula: C18 H14 Br4 N2 O6
• Calculated formula: C18 H14 Br4 N2 O6
• SMILES: c1(cc[nH+]cc1)c1cc[nH+]cc1.c1(c(c(Br)c(c(c1Br)Br)C(=O)[O-])Br)C(=O)[O-].O.O
• Title of publication: 4,4'-Bipyridine-1,1'-diium 2,3,5,6-tetrabromoterephthalate dihydrate
• Authors of publication: Kumagai, Hitoshi; Kawata, Satoshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2636
• a: 6.503 ± 0.003 Å
• b: 9.249 ± 0.004 Å
• c: 9.987 ± 0.004 Å
• α: 64.119 ± 0.014°
• β: 85.868 ± 0.018°
• γ: 73.737 ± 0.014°
• Cell volume: 517.9 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes