Information card for entry 2006090

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane‒1,3,5-benzenetricarboxylic acid (1/1). .
• Formula: C15 H18 N2 O6
• Calculated formula: C15 H18 N2 O6
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)[O-].[NH+]12CCN(CC1)CC2
• Title of publication: Molecular Tiling in the 1:1 Adduct of 1,4-Diazabicyclo[2.2.2]octane and 1,3,5-Benzenetricarboxylic Acid
• Authors of publication: Meehan, Paul R.; Ferguson, George; Glidewell, Christopher; Patterson, Iain L.J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 628 - 631
• a: 11.2525 ± 0.0011 Å
• b: 7.095 ± 0.0012 Å
• c: 18.612 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1485.9 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.1531
• Weighted residual factors for significantly intense reflections: 0.1407
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.288
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No