Crystallography Open Database

Information card for entry 1512864

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Coordinates	1512864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H12 Cl2 Cu O2
Calculated formula	C6 H12 Cl2 Cu O2
SMILES	[Cu]1(Cl)(Cl)[OH][C@@H]2C[C@H]([OH]1)CCC2
Title of publication	The separation of cis- and trans-1,3-cyclohexanediol isomers by copper complexation. Crystal structures of cis-1,3-cyclohexanediol and copper(II) chloride cis-1,3-cyclohexanediol complex
Authors of publication	Ari Lehtonen; Raikko Kivekäs; Reijo Sillanpää
Journal of publication	Polyhedron
Year of publication	2002
Journal volume	21
Journal issue	11
Pages of publication	1133 - 1138
a	12.1286 ± 0.0013 Å
b	19.002 ± 0.004 Å
c	8.1452 ± 0.0009 Å
α	90°
β	90.46 ± 0.01°
γ	90°
Cell volume	1877.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0918
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.145
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512864.cif
91026	2013-11-29	cif/ Adding structures of 1512864 via cif-deposit CGI script.	1512864.cif