Information card for entry 2101981

Structure parameters

• Chemical name: Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- phenylphosphonic acid-water (1/4/2)
• Formula: C40 H68 N4 O14 P4
• Calculated formula: C40 H68 N4 O14 P4
• SMILES: C1C[NH2+]C(C[C@H](C)[NH2+]CC[NH2+]C(C[C@H]([NH2+]1)C)(C)C)(C)C.O.P(=O)(c1ccccc1)(O)[O-].P(=O)(O)(c1ccccc1)[O-].O.P(=O)(c1ccccc1)(O)[O-].P(=O)(c1ccccc1)(O)[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: 8.7391 ± 0.0002 Å
• b: 26.1558 ± 0.0007 Å
• c: 10.7871 ± 0.0002 Å
• α: 90°
• β: 107.267 ± 0.013°
• γ: 90°
• Cell volume: 2354.57 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No