Crystallography Open Database

Information card for entry 4330669

Preview

Coordinates	4330669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 Br3 Cu3 N8 O4 S4
Calculated formula	C44 H56 Br3 Cu3 N8 O4 S4
SMILES	Br[Cu]123[Cu](Br)([S]([Cu](Br)[S]1=C(Nc1ccccc1)N1CCOCC1)=C(N1CCOCC1)Nc1ccccc1)([S]2=C(N1CCOCC1)Nc1ccccc1)[S]3=C(N1CCOCC1)Nc1ccccc1
Title of publication	Stable Cu(I) Complexes with Thioamidoguanidine Possessing Halide-Bridge Structure
Authors of publication	Santosh K. Sahoo; Nilufa Khatun; Himanshu Sekhar Jena; Bhisma K. Patel
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10800 - 10807
a	12.8009 ± 0.0005 Å
b	14.6565 ± 0.0006 Å
c	14.8317 ± 0.0006 Å
α	81.033 ± 0.002°
β	75.174 ± 0.002°
γ	77.727 ± 0.002°
Cell volume	2613.34 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179409 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/06.	4330669.cif
80124	2013-04-06	cif/ Adding structures of 4330669 via cif-deposit CGI script.	4330669.cif