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Information card for entry 2006694
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Coordinates | 2006694.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 1,1,3-Tris(2-methyl-4-hydroxy-5-tert-butylphenyl)butane‒ hexamethylenetetramine (1/1). |
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Formula | C43 H64 N4 O3 |
Calculated formula | C43 H64 N4 O3 |
SMILES | N12CN3CN(C2)CN(C1)C3.C(CC(C)c1cc(c(cc1C)O)C(C)(C)C)(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C |
Title of publication | Steric Inhibition of Molecular Weaving: Non-Woven Nets of <i>R</i>^6^~6~(40) and <i>R</i>^6^~6~(60) Rings in 1,1,3-Tris(2-methyl-4-hydroxy-5-<i>tert</i>-butylphenyl)butane‒Hexamethylenetetramine (1/1) |
Authors of publication | Meehan, Paul R.; Gregson, Richard M.; Glidewell, Christopher; Ferguson, George |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 11 |
Pages of publication | 1637 - 1640 |
a | 10.1144 ± 0.0009 Å |
b | 13.4212 ± 0.0011 Å |
c | 30.576 ± 0.003 Å |
α | 90° |
β | 98.919 ± 0.009° |
γ | 90° |
Cell volume | 4100.4 ± 0.6 Å3 |
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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.2502 |
Residual factor for significantly intense reflections | 0.0622 |
Weighted residual factors for all reflections | 0.1374 |
Weighted residual factors for all reflections included in the refinement | 0.106 |
Goodness-of-fit parameter for all reflections | 0.815 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.229 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MolybdenumKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2006694.html
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