Information card for entry 2101979

Structure parameters

• Chemical name: Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 3-hydroxybenzoic acid-methanol (1/2/2)
• Formula: C32 H56 N4 O8
• Calculated formula: C32 H56 N4 O8
• SMILES: C(=O)([O-])c1cc(ccc1)O.C1CNC(C[C@@H](C)[NH2+]CCNC(C[C@@H]([NH2+]1)C)(C)C)(C)C.OC.C(=O)([O-])c1cc(O)ccc1.OC
• 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: 8.0814 ± 0.0009 Å
• b: 10.1981 ± 0.0012 Å
• c: 10.78 ± 0.0016 Å
• α: 79.789 ± 0.01°
• β: 80.728 ± 0.01°
• γ: 80.28 ± 0.01°
• Cell volume: 853.89 ± 0.19 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No