Crystallography Open Database

Information card for entry 7151780

Preview

Coordinates	7151780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Cl2 I K O6
Calculated formula	C12 H24 Cl2 I K O6
SMILES	[I](Cl)[Cl-].[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
Title of publication	Iodination of anilines and phenols with 18-crown-6 supported ICl2-.
Authors of publication	Mbatia, Hannah W.; Ulloa, Olbelina A.; Kennedy, Daniel P.; Incarvito, Christopher D.; Burdette, Shawn C.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	8
Pages of publication	2987 - 2991
a	8.886 ± 0.0009 Å
b	8.1987 ± 0.0008 Å
c	13.9274 ± 0.0013 Å
α	90°
β	101.873 ± 0.002°
γ	90°
Cell volume	992.95 ± 0.17 Å³
Cell temperature	223.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7151780.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151780.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151780.cif
21264	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151780 via cif-deposit CGI script.	7151780.cif