Crystallography Open Database

Information card for entry 7218527

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Structure parameters

Common name	[I(etu)2]+ I- [I3]-
Chemical name	[I(2-imidazolidinethione)2]+ I- [I3]-
Formula	C6 H12 I3 N4 S2
Calculated formula	C6 H12 I3 N4 S2
Title of publication	Halogen bonds with coordinative nature: halogen bonding in a S–I±-S iodonium complex
Authors of publication	Koskinen, L.; Hirva, P.; Kalenius, E.; Jääskeläinen, S.; Rissanen, K.; Haukka, M.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1231
a	14.4457 ± 0.0004 Å
b	14.5288 ± 0.0003 Å
c	13.7814 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2892.42 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0394
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218527.cif
180516	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218527.cif
133201	2015-03-06	cif/ Updating files of 7218527 Original log message: Adding full bibliography for 7218527.cif.	7218527.cif
125525	2014-10-18	cif/ Adding structures of 7218527 via cif-deposit CGI script.	7218527.cif