Information card for entry 2102852
Chemical name |
cis-1,2-cyclohexanediol |
Formula |
C6 H12 O2 |
Calculated formula |
C6 H12 O2 |
SMILES |
O[C@H]1[C@@H](O)CCCC1.O[C@@H]1[C@H](O)CCCC1 |
Title of publication |
Solid-state compounds of stereoisomers: <i>cis</i> and <i>trans</i> isomers of 1,2-cyclohexanediol and 2,3-tetralindiol |
Authors of publication |
Lloyd, Michael A.; Patterson, Garth E.; Simpson, Greg H.; Duncan, Laura L.; King, Daniel P.; Fu, Yigang; Patrick, Brian O.; Parkin, Sean; Brock, Carolyn Pratt |
Journal of publication |
Acta Crystallographica Section B |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
3 |
Pages of publication |
433 - 447 |
a |
8.545 ± 0.002 Å |
b |
7.588 ± 0.001 Å |
c |
19.717 ± 0.004 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1278.4 ± 0.4 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
3 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.0621 |
Residual factor for significantly intense reflections |
0.0466 |
Weighted residual factors for significantly intense reflections |
0.095 |
Weighted residual factors for all reflections included in the refinement |
0.1005 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.137 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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