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Information card for entry 2208430
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Coordinates | 2208430.cif |
---|---|
Structure factors | 2208430.hkl |
Original IUCr paper | HTML |
Common name | Cis-anti-cis dicyclohexyl-18-crown-6 bis(thiacetazone) bis methanol clathrate |
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Chemical name | 2,5,8,15,18,21-tricyclo[20.4.0.0^9,14^]hexacosane‒bis(4- acetylaminobenzaldehyde thiosemicarbazone)‒methanol (1/1/2) |
Formula | C42 H68 N8 O10 S2 |
Calculated formula | C42 H68 N8 O10 S2 |
SMILES | O1CCO[C@@H]2CCCC[C@@H]2OCCOCCO[C@@H]2[C@H](OCC1)CCCC2.CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N.CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N.CO.CO |
Title of publication | <i>cis</i>-<i>anti</i>-<i>cis</i>-Dicyclohexyl-18-crown-6‒thiacetazone‒methanol (1/2/2) |
Authors of publication | Fonari, Marina S.; Ganin, Eduard V.; Simonov, Yurii A.; Wen-Jwu Wang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 3 |
Pages of publication | o911 - o913 |
a | 9.6712 ± 0.0018 Å |
b | 9.9236 ± 0.0018 Å |
c | 14.849 ± 0.004 Å |
α | 93.17 ± 0.03° |
β | 91.38 ± 0.02° |
γ | 118.649 ± 0.007° |
Cell volume | 1246.6 ± 0.5 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0566 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.1158 |
Weighted residual factors for all reflections included in the refinement | 0.123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2208430.html
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Users of the data should acknowledge the original authors of the
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