Information card for entry 2103132

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane‒racemic malic acid (1/2)
• Formula: C14 H24 N2 O10
• Calculated formula: C14 H24 N2 O10
• SMILES: [O-]C(=O)C(O)CC(=O)O.O=C([O-])C(O)CC(=O)O.[NH+]12CC[NH+](CC1)CC2
• Title of publication: Chiral versus racemic building blocks in supramolecular chemistry: malate salts of organic diamines
• Authors of publication: Farrell, Dorcas M. M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: 530 - 544
• a: 12.7309 ± 0.0003 Å
• b: 20.9103 ± 0.0005 Å
• c: 12.54 ± 0.0003 Å
• α: 90°
• β: 95.178 ± 0.0013°
• γ: 90°
• Cell volume: 3324.61 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No