Information card for entry 2102197

Structure parameters

• Chemical name: racemic-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane‒5- hydroxyisophthalic acid‒water (1/1/1)
• Formula: C24 H44 N4 O6
• Calculated formula: C24 H44 N4 O6
• SMILES: [NH2+]1CCNC(C)(C)C[C@H](C)[NH2+]CCNC(C)(C)C[C@@H]1C.O=C([O-])c1cc(cc(O)c1)C(=O)[O-].O.[NH2+]1CCNC(C)(C)C[C@@H](C)[NH2+]CCNC(C)(C)C[C@H]1C.O=C([O-])c1cc(cc(O)c1)C(=O)[O-].O
• Title of publication: Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1054 - 1062
• a: 16.0262 ± 0.0004 Å
• b: 11.6461 ± 0.0003 Å
• c: 15.7907 ± 0.0003 Å
• α: 90°
• β: 118.652 ± 0.0012°
• γ: 90°
• Cell volume: 2586.33 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No