Crystallography Open Database

Information card for entry 7018229

Preview

Coordinates	7018229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 I2 S Se
Calculated formula	C24 H18 I2 S Se
SMILES	[I](I)[Se](c1ccc2c3c(ccc(Sc4ccccc4)c13)CC2)c1ccccc1
Title of publication	Exploring hypervalency and three-centre, four-electron bonding interactions: Reactions of acenaphthene chalcogen donors and dihalogen acceptors.
Authors of publication	Knight, Fergus R.; Athukorala Arachchige, Kasun S.; Randall, Rebecca A. M.; Bühl, Michael; Slawin, Alexandra M. Z.; Woollins, J. Derek
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	11
Pages of publication	3154 - 3165
a	9.578 ± 0.004 Å
b	8.184 ± 0.003 Å
c	28.084 ± 0.01 Å
α	90°
β	96.485 ± 0.009°
γ	90°
Cell volume	2187.3 ± 1.4 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.215
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
179886 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/82.	7018229.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018229.cif
37691	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7018225, 7018226, 7018227, 7018228, 7018229, 7018230, 7018231, 7018232, 7018233, 7018234, 7018235, 7018236 via cif-deposit CGI script.	7018229.cif