Crystallography Open Database

Information card for entry 2238606

Preview

Coordinates	2238606.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis((<i>E</i>)-2-{3-[4-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)styryl]-5,5-dimethylcyclohex-2-enylidene}malononitrile)diiodidomercury(II)
Formula	C44 H40 Hg I2 N8
Calculated formula	C44 H40 Hg I2 N8
SMILES	I[Hg](I)([n]1ccn(c2ccc(/C=C/C3=CC(=C(C#N)C#N)CC(C)(C)C3)cc2)c1)[n]1ccn(c2ccc(/C=C/C3=CC(=C(C#N)C#N)CC(C)(C)C3)cc2)c1
Title of publication	Bis((<i>E</i>)-2-{3-[4-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)styryl]-5,5-dimethylcyclohex-2-enylidene}malononitrile)diiodidomercury(II)
Authors of publication	Xi, Wen-Gang; Wu, Zhi-Chao; Zhou, Hong-Ping
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m548
a	18.768 ± 0.003 Å
b	6.489 ± 0.0009 Å
c	18.681 ± 0.003 Å
α	90°
β	103.896 ± 0.01°
γ	90°
Cell volume	2208.5 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238606.cif
89540	2013-11-06	cif/ Adding structures of 2238606 via cif-deposit CGI script.	2238606.cif