Information card for entry 7110634
| Formula |
C10 H12 O2 |
| Calculated formula |
C10 H12 O2 |
| Title of publication |
When is a polymorph not a polymorph? Helical trimeric O–H···O synthons in trans-1,4-diethynylcyclohexane-1,4-diol |
| Authors of publication |
Bilton, Clair; Howard, Judith A. K.; Laxmi Madhavi, N. N.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C. |
| Journal of publication |
Chemical Communications |
| Year of publication |
1999 |
| Journal issue |
17 |
| Pages of publication |
1675 |
| a |
6.414 ± 0.0002 Å |
| b |
9.6367 ± 0.0003 Å |
| c |
11.7852 ± 0.0004 Å |
| α |
105.689 ± 0.002° |
| β |
101.838 ± 0.001° |
| γ |
94.736 ± 0.001° |
| Cell volume |
678.98 ± 0.04 Å3 |
| Cell temperature |
150 K |
| Ambient diffraction temperature |
150 K |
| Number of distinct elements |
3 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0608 |
| Residual factor for significantly intense reflections |
0.0461 |
| Weighted residual factors for significantly intense reflections |
0.0966 |
| Weighted residual factors for all reflections included in the refinement |
0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.145 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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