Information card for entry 2203153

Structure parameters

• Chemical name: 1-{2-[4-(2,4-Dinitrophenyl)piperazin-1-yl]-ethyl}-4-aza-1-azonia- bicyclo[2.2.2]octane chloride
• Formula: C18 H27 Cl N6 O4
• Calculated formula: C18 H27 Cl N6 O4
• SMILES: [Cl-].O=N(=O)c1cc(N(=O)=O)c(N2CCN(CC2)CC[N+]23CCN(CC2)CC3)cc1
• Title of publication: 1-{2-[4-(2,4-Dinitrophenyl)piperazin-1-yl]ethyl}-4-aza-1-azoniabicyclo[2.2.2]octane chloride
• Authors of publication: Clegg, William; Golding, Bernard T.; Harrington, Ross W.; Scott, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o291 - o293
• a: 6.9664 ± 0.0014 Å
• b: 24.389 ± 0.005 Å
• c: 11.713 ± 0.002 Å
• α: 90°
• β: 97.63 ± 0.03°
• γ: 90°
• Cell volume: 1972.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes