Crystallography Open Database

Information card for entry 7009873

Preview

Coordinates	7009873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 I4 N4 S2
Calculated formula	C6 H16 I4 N4 S2
SMILES	[I+]([S]=C(NC)NC)[S]=C(NC)NC.I[I-]I
Title of publication	Further structural motifs from the reactions of thioamides with diiodine and the interhalogens iodine monobromide and iodine monochloride: an FT-Raman and crystallographic study †
Authors of publication	Boyle, Philip D.; Christie, Jill; Dyer, Thomas; Godfrey, Stephen M.; Howson, Ian R.; McArthur, Christina; Omar, Bashie; Pritchard, Robin G.; Williams, Gareth Rh.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	18
Pages of publication	3106
a	14.743 ± 0.003 Å
b	16.368 ± 0.002 Å
c	15.231 ± 0.002 Å
α	90°
β	90.29 ± 0.02°
γ	90°
Cell volume	3675.4 ± 1 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.0714
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179802 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/98.	7009873.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009873.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009873.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009873.cif