Information card for entry 2232285

Structure parameters

• Chemical name: 4-Aza-1-azoniabicyclo[2.2.2]octane‒2-aminobenzoate‒2-aminobenzoic acid (1/1/1)
• Formula: C20 H26 N4 O4
• Calculated formula: C20 H26 N4 O4
• SMILES: OC(=O)c1c(N)cccc1.[O-]C(=O)c1c(N)cccc1.N12CC[NH+](CC1)CC2
• Title of publication: 4-Aza-1-azoniabicyclo[2.2.2]octane‒2-aminobenzoate‒2-aminobenzoic acid (1/1/1)
• Authors of publication: Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2933
• a: 9.285 ± 0.003 Å
• b: 16.843 ± 0.005 Å
• c: 12.66 ± 0.004 Å
• α: 90°
• β: 102.127 ± 0.006°
• γ: 90°
• Cell volume: 1935.7 ± 1 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• 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: 0.065
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes