Information card for entry 2215216

Structure parameters

• Chemical name: 4-Aza-1-azoniabicyclo[2.2.2]octane eosinide
• Formula: C26 H20 Br4 N2 O5
• Calculated formula: C26 H20 Br4 N2 O5
• SMILES: c12c(cc(c([O-])c1Br)Br)C(=C1C=C(C(=O)C(=C1O2)Br)Br)c1ccccc1C(=O)O.[NH+]12CCN(CC1)CC2
• Title of publication: 4-Aza-1-azoniabicyclo[2.2.2]octane eosinide
• Authors of publication: Harrison, William T. A.; Ramadevi, Palani; P. G. Seethalakshmi; Kumaresan, Sudalaiandi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3911 - o3911
• a: 13.4675 ± 0.0008 Å
• b: 12.3257 ± 0.0007 Å
• c: 16.2266 ± 0.0006 Å
• α: 90°
• β: 111.771 ± 0.003°
• γ: 90°
• Cell volume: 2501.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1759
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation wavelength: 0.70173 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes