Information card for entry 2101983

Structure parameters

• Chemical name: Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4,4'-biphenol (1/3)
• Formula: C52 H66 N4 O6
• Calculated formula: C52 H66 N4 O6
• SMILES: C1CNC(C[C@@H](C)[NH2+]CCNC(C[C@@H]([NH2+]1)C)(C)C)(C)C.c1(ccc(cc1)O)c1ccc(cc1)O.c1(ccc(cc1)[O-])c1ccc(cc1)O.c1(ccc(cc1)[O-])c1ccc(cc1)O
• Title of publication: <i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions
• Authors of publication: Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 39 - 57
• a: 9.9634 ± 0.001 Å
• b: 18.8981 ± 0.0019 Å
• c: 12.2344 ± 0.0011 Å
• α: 90°
• β: 97.725 ± 0.007°
• γ: 90°
• Cell volume: 2282.7 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.1244
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No