Information card for entry 2216278

Structure parameters

• Chemical name: 1,4-Diazoniabicyclo[2.2.2]octane bis(3-carboxypyridine-2-carboxylate) 2.17-hydrate
• Formula: C20 H26.34 N4 O10.17
• Calculated formula: C20 H22 N4 O10.342
• Title of publication: 1,4-Diazoniabicyclo[2.2.2]octane bis(3-carboxypyridine-2-carboxylate) 2.17-hydrate
• Authors of publication: P. G. Seethalakshmi; P. Ramadevi; S. Kumaresan; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4837 - o4837
• a: 19.4117 ± 0.0006 Å
• b: 8.1486 ± 0.0003 Å
• c: 13.4528 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2127.94 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes