Crystallography Open Database

Information card for entry 2311559

Preview

Coordinates	2311559.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{μ-2,2'-[(3,4-dithiahexane-1,6-diyl)bis(nitrilomethanylylidene)]bis(4-bromophenolato)-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}dicopper(II)
Formula	C36 H32 Br4 Cu2 N4 O4 S4
Calculated formula	C36 H32 Br4 Cu2 N4 O4 S4
SMILES	Brc1cc2C=[N]3[Cu]4([N](=Cc5c(ccc(c5)Br)O4)CCSSCC[N]4[Cu]5([N](=Cc6c(ccc(c6)Br)O5)CCSSCC3)Oc3ccc(cc3C=4)Br)Oc2cc1
Title of publication	Bis{μ-2,2'-[(3,4-di-thia-hexane-1,6-di-yl)bis-(nitrilo-methanylyl-idene)]bis-(4-bromo-phenolato)-κ<sup>4</sup><i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}dicopper(II).
Authors of publication	Rusanova, Julia A.; Bederak, Dmytro; Kokozay, Vladimir N.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 1
Pages of publication	38 - 40
a	12.3596 ± 0.0005 Å
b	8.3442 ± 0.0003 Å
c	19.5002 ± 0.0007 Å
α	90°
β	95.156 ± 0.002°
γ	90°
Cell volume	2002.94 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0869
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
245982 (current)	2019-12-25	cif/ Adding structures of 2311559 via cif-deposit CGI script.	2311559.cif