Crystallography Open Database

Information card for entry 2104177

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Structure parameters

Chemical name	cis-1,4-cyclohexane-1,4-diol-trans-1,4-cyclohexane-1,4-diol (2/1)
Formula	C18 H36 O6
Calculated formula	C18 H36 O6
SMILES	O[C@H]1CC[C@H](CC1)O.O[C@H]1CC[C@H](CC1)O.O[C@@H]1CC[C@H](CC1)O
Title of publication	Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 <i>cis</i>:<i>trans</i>-1,4-cyclohexanediol
Authors of publication	Loehlin, James H.; Lee, Michelle; Woo, Christina M.
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	5
Pages of publication	583 - 588
a	6.453 ± 0.002 Å
b	11.678 ± 0.004 Å
c	13.396 ± 0.004 Å
α	90°
β	101.378 ± 0.006°
γ	90°
Cell volume	989.7 ± 0.5 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.2322
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.0241
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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