Information card for entry 2101977

Structure parameters

• Chemical name: Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4,4'-thiobiphenol-methanol (1/2/2)
• Formula: C42 H64 N4 O6 S2
• Calculated formula: C42 H64 N4 O6 S2
• 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: 10.659 ± 0.005 Å
• b: 17.892 ± 0.005 Å
• c: 11.679 ± 0.005 Å
• α: 90°
• β: 103.107 ± 0.005°
• γ: 90°
• Cell volume: 2169.3 ± 1.5 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No