Information card for entry 2009397
| Chemical name |
2,7-dimethyl-3,5-octadiyne-2,7-diol |
| Formula |
C10 H14 Cl O2 |
| Calculated formula |
C10.3333 H14 Cl1.33333 O2 |
| SMILES |
CC(C#CC#CC(O)(C)C)(O)C.ClC(Cl)(Cl)Cl |
| Title of publication |
2,7-Dimethyl-3,5-octadiyne-2,7-diol dichloromethane solvate: a clathrate comprising hydrogen-bonded supramolecular tunnels containing dichloromethane guest molecules |
| Authors of publication |
Leigh, D. A.; Moody, A. E.; Pritchard, R. G. |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
1994 |
| Journal volume |
50 |
| Journal issue |
1 |
| Pages of publication |
129 - 131 |
| a |
22.426 ± 0.005 Å |
| b |
22.426 ± 0.005 Å |
| c |
6.395 ± 0.004 Å |
| α |
90° |
| β |
90° |
| γ |
120° |
| Cell volume |
2785 ± 2 Å3 |
| Cell temperature |
296 K |
| Ambient diffraction temperature |
296 K |
| Number of distinct elements |
4 |
| Space group number |
146 |
| Hermann-Mauguin space group symbol |
R 3 :H |
| Hall space group symbol |
R 3 |
| Residual factor for significantly intense reflections |
0.0609 |
| Weighted residual factors for significantly intense reflections |
0.0736 |
| Goodness-of-fit parameter for significantly intense reflections |
2.56 |
| Diffraction radiation wavelength |
0.71069 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/2009397.html
