Crystallography Open Database

Information card for entry 1509247

Preview

Coordinates	1509247.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	18-crown-6-KCl-iodoperfluorobutane
Chemical name	1,4,7,10,13,16-hexaoxacyclooctadecane potassiumchloride,1-Iodononafluorobutane
Formula	C20 H24 Cl F18 I2 K O6
Calculated formula	C20 H24 Cl F18 I2 K O6
SMILES	IC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.IC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-].[K]12345[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	28.8921 ± 0.0017 Å
b	9.781 ± 0.0006 Å
c	12.2102 ± 0.0007 Å
α	90°
β	105.762 ± 0.003°
γ	90°
Cell volume	3320.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.0395
Weighted residual factors for all reflections included in the refinement	0.0436
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
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.	1509247.cif
82075	2013-04-21	cif/ Adding structures of 1509247 via cif-deposit CGI script.	1509247.cif