Crystallography Open Database

Information card for entry 7114508

Preview

Structure parameters

Chemical name	N-2-Phenylethylaza-18-crown-6.potassium iodide
Formula	C20 H33 I K N O5
Calculated formula	C20 H33 I K N O5
SMILES	I[K]12345[O]6CC[N]5(CC[O]1CC[O]2CC[O]3CC[O]4CC6)CCc1ccccc1
Title of publication	??-Donor, ??-donor, and anion competition in ??-complexation of alkali metal cations
Authors of publication	Hu, Jiaxin; Barbour, Leonard J.; Gokel, George W.
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	17
Pages of publication	1808
a	15.2796 ± 0.0014 Å
b	10.8811 ± 0.001 Å
c	14.076 ± 0.0013 Å
α	90°
β	93.035 ± 0.002°
γ	90°
Cell volume	2337 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.051
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7114508.cif
180259	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/45.	7114508.cif
116821	2014-06-14	cif/ Adding structures of 7114507, 7114508, 7114509 via cif-deposit CGI script.	7114508.cif