Crystallography Open Database

Information card for entry 2238635

Preview

Coordinates	2238635.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis((<i>E</i>)-2-{5,5-dimethyl-3-[4-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)styryl]cyclohex-2-enylidene}malononitrile)diiodidomercury(II)
Formula	C42 H38 Hg I2 N10
Calculated formula	C42 H38 Hg I2 N10
SMILES	I[Hg]([n]1cn(nc1)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1)(I)[n]1cn(nc1)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1
Title of publication	Bis((<i>E</i>)-2-{5,5-dimethyl-3-[4-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)styryl]cyclohex-2-enylidene}malononitrile)diiodidomercury(II)
Authors of publication	Wang, Lian-Ke; Zhu, Wei-Ju; Zhou, Hong-Ping
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m556 - m557
a	38.9622 ± 0.0016 Å
b	5.5684 ± 0.0012 Å
c	21.9564 ± 0.0014 Å
α	90°
β	117.738 ± 0.002°
γ	90°
Cell volume	4216.2 ± 1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
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.	2238635.cif
89577	2013-11-06	cif/ Adding structures of 2238635 via cif-deposit CGI script.	2238635.cif