Crystallography Open Database

Information card for entry 2105708

Preview

Coordinates	2105708.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	S,S-1,2-dicyclohexylethane-1,2-diol
Formula	C14 H26 O2
Calculated formula	C14 H26 O2
SMILES	O[C@H]([C@H](C1CCCCC1)O)C1CCCCC1
Title of publication	S,S-1,2-Dicyclohexylethane-1,2-diol and its racemic compound: a striking exception to Wallach's rule
Authors of publication	Patrick, Brian O.; Brock, Carolyn Pratt
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	2006
Journal volume	62
Journal issue	3
Pages of publication	488 - 497
a	5.54 ± 0.001 Å
b	41.653 ± 0.006 Å
c	12.025 ± 0.002 Å
α	90°
β	90.33 ± 0.01°
γ	90°
Cell volume	2774.8 ± 0.8 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	2100479
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210925 (current)	2018-09-13	cif/2/10/ Updating bibliography in entries 2100479-2100482, 2105708-2105711. Marking entries 2105708-2105711 as duplicates of entries 2100479-2100482.	2105708.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105708.cif
97542	2014-01-29	cif/ Adding structures of 2105708, 2105709, 2105710, 2105711 via cif-deposit CGI script.	2105708.cif