Crystallography Open Database

Information card for entry 1509249

Preview

Coordinates	1509249.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	18-crown-6-KCl-dihydrate
Chemical name	1,4,7,10,13,16-hexaoxacyclooctadecane potassiumchloride,dihydrate
Formula	C12 H28 Cl K O8
Calculated formula	C12 H26 Cl K O8
SMILES	[K]12345([OH2])([OH2])(Cl)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
Title of publication	Transmembrane anion transport mediated by halogen-bond donors.
Authors of publication	Jentzsch, Andreas Vargas; Emery, Daniel; Mareda, Jiri; Nayak, Susanta K; Metrangolo, Pierangelo; Resnati, Giuseppe; Sakai, Naomi; Matile, Stefan
Journal of publication	Nature Communications
Year of publication	2012
Journal volume	3
Pages of publication	905
a	9.782 ± 0.0005 Å
b	14.983 ± 0.0006 Å
c	12.1152 ± 0.0006 Å
α	90°
β	92.886 ± 0.002°
γ	90°
Cell volume	1773.4 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1509249.cif
176729	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.	1509249.cif
82077	2013-04-21	cif/ Adding structures of 1509249 via cif-deposit CGI script.	1509249.cif