Information card for entry 2218923

Structure parameters

• Chemical name: 1,4-Diazoniabicyclo[2.2.2]octane bis(2-chlorobenzoate)
• Formula: C20 H22 Cl2 N2 O4
• Calculated formula: C20 H22 Cl2 N2 O4
• SMILES: Clc1c(cccc1)C(=O)[O-].Clc1c(cccc1)C(=O)[O-].[NH+]12CC[NH+](CC1)CC2
• Title of publication: 1,4-Diazoniabicyclo[2.2.2]octane bis(2-chlorobenzoate)
• Authors of publication: Skovsgaard, Signe; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1416
• a: 19.7694 ± 0.0012 Å
• b: 11.3986 ± 0.0006 Å
• c: 8.9751 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes