Crystallography Open Database

Information card for entry 1509248

Preview

Coordinates	1509248.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	18-crown-6-KI-iodoperfluoropropane
Chemical name	1,4,7,10,13,16-hexaoxacyclooctadecane potassiumiodide, 1-Iodoheptafluoropropane
Formula	C18 H24 F14 I3 K O6
Calculated formula	C18 H24 F14 I3 K O6
SMILES	[I-].IC(F)(F)C(F)(F)C(F)(F)F.IC(F)(F)C(F)(F)C(F)(F)F.[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	27.7056 ± 0.0015 Å
b	9.6249 ± 0.0005 Å
c	12.2412 ± 0.0006 Å
α	90°
β	101.759 ± 0.002°
γ	90°
Cell volume	3195.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0429
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1509248.cif
82076	2013-04-21	cif/ Adding structures of 1509248 via cif-deposit CGI script.	1509248.cif