Information card for entry 2226270

Structure parameters

• Chemical name: 1-(2-Bromoethyl)-1,4-diazoniabicyclo[2.2.2]octane bromide dihydrogen phosphate‒phosphoric acid (1/1)
• Formula: C8 H22 Br2 N2 O8 P2
• Calculated formula: C8 H22 Br2 N2 O8 P2
• SMILES: C1C[N+]2(CC[NH+]1CC2)CCBr.OP(=O)([O-])O.OP(=O)(O)O.[Br-]
• Title of publication: 1-(2-Bromoethyl)-1,4-diazoniabicyclo[2.2.2]octane bromide dihydrogen phosphate‒phosphoric acid (1/1)
• Authors of publication: Xiao, Jing-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1339
• a: 12.963 ± 0.003 Å
• b: 7.5959 ± 0.0015 Å
• c: 17.721 ± 0.004 Å
• α: 90°
• β: 92 ± 0.03°
• γ: 90°
• Cell volume: 1743.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0786
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes