Information card for entry 2103271

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane‒(2R,3R)-tartaric acid (3/4)
• Formula: C34 H60 N6 O24
• Calculated formula: C34 H60 N6 O24
• SMILES: O=C([O-])[C@H](O)[C@@H](O)C(=O)O.OC(=O)[C@H](O)[C@@H](O)C(=O)[O-].[O-]C(=O)[C@H](O)[C@@H](O)C(=O)[O-].[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.[NH+]12CCN(CC1)CC2.[NH+]12CC[NH+](CC1)CC2.[NH+]12CC[NH+](CC1)CC2
• Title of publication: Chiral <i>versus</i> racemic building blocks in supramolecular chemistry: tartrate 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: 2
• Pages of publication: 272 - 288
• a: 8.8886 ± 0.0001 Å
• b: 10.0973 ± 0.0004 Å
• c: 45.2601 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4062.13 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 12 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes