Crystallography Open Database

Information card for entry 2241766

Preview

Coordinates	2241766.cif
Structure factors	2241766.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[μ~2~-<i>trans</i>-1,2-Bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>']bis{[1,2-bis(pyridin-4-yl)ethene-κ<i>N</i>]bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-<i>N</i>-isopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']cadmium} acetonitrile tetrasolvate:
Formula	C68 H90 Cd2 N14 O4 S8
Calculated formula	C68 H90 Cd2 N14 O4 S8
SMILES	C1(=[S][Cd]2([n]3ccc(cc3)/C=C/c3cc[n]([Cd]45([n]6ccc(cc6)/C=C/c6ccncc6)([S]=C(N(CCO)C(C)C)S4)[S]=C(N(CCO)C(C)C)S5)cc3)(S1)([S]=C(N(CCO)C(C)C)S2)[n]1ccc(cc1)/C=C/c1ccncc1)N(CCO)C(C)C.N#CC.N#CC.N#CC.N#CC
Title of publication	[μ~2~-<i>trans</i>-1,2-Bis(pyridin-4-yl)ethene-κ^2^<i>N</i>:<i>N</i>']bis{[1,2-bis(pyridin-4-yl)ethene-κ<i>N</i>]bis[<i>N</i>-(2-hydroxyethyl)-<i>N</i>-isopropyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>']cadmium} acetonitrile tetrasolvate: crystal structure and Hirshfeld surface analysis
Authors of publication	Jotani, Mukesh M.; Poplaukhin, Pavel; Arman, Hadi D.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	8
Pages of publication	1085 - 1092
a	16.884 ± 0.002 Å
b	14.4021 ± 0.0015 Å
c	17.327 ± 0.002 Å
α	90°
β	109.112 ± 0.003°
γ	90°
Cell volume	3981.1 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0497
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
184421 (current)	2016-07-13	cif/ hkl/ Adding structures of 2241766 via cif-deposit CGI script.	2241766.cif 2241766.hkl