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Information card for entry 2101980
Preview
Coordinates | 2101980.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 4-hydroxybenzoic acid-methanol (1/2/1) |
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Formula | C31 H52 N4 O7 |
Calculated formula | C31 H52 N4 O7 |
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 | 9.4481 ± 0.0007 Å |
b | 9.8905 ± 0.0006 Å |
c | 18.0942 ± 0.0012 Å |
α | 88.704 ± 0.005° |
β | 78.675 ± 0.004° |
γ | 77.525 ± 0.004° |
Cell volume | 1618.43 ± 0.19 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 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 | 0.1521 |
Residual factor for significantly intense reflections | 0.052 |
Weighted residual factors for all reflections included in the refinement | 0.1199 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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