Information card for entry 2238975

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate)
• Formula: C20 H22 Cl2 N2 O4
• Calculated formula: C20 H22 Cl2 N2 O4
• SMILES: Clc1cccc(c1)C(=O)[O-].Clc1cc(ccc1)C(=O)[O-].[NH+]12CC[NH+](CC1)CC2
• Title of publication: 1,4-Diazabicyclo[2.2.2]octane-1,4-diium bis(3-chlorobenzoate)
• Authors of publication: Yao, Zi-Shuo; Sato, Osamu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o154
• a: 7.332 ± 0.004 Å
• b: 10.512 ± 0.006 Å
• c: 13.517 ± 0.007 Å
• α: 79.74 ± 0.03°
• β: 76.68 ± 0.02°
• γ: 85.47 ± 0.02°
• Cell volume: 996.8 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes