Crystallography Open Database

Information card for entry 7017126

Preview

Coordinates	7017126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 Cl Cu N3 S2
Calculated formula	C26 H30 Cl Cu N3 S2
SMILES	CCCCNC1=c2c(c(c3C(=[S][Cu](S1)([n]23)Cl)NCCCC)c1ccccc1)c1ccccc1
Title of publication	Further insight into the coordination of 2,5-dicarbothioamidopyrroles: the case of Cu and Co complexes.
Authors of publication	Karagiannidis, Louise E.; Gale, Philip A.; Light, Mark E.; Massi, Massimiliano; Ogden, Mark I.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	45
Pages of publication	12097 - 12105
a	14.92 ± 0.0005 Å
b	9.0986 ± 0.0003 Å
c	18.6634 ± 0.0004 Å
α	90°
β	90.731 ± 0.002°
γ	90°
Cell volume	2533.37 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0844
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1141
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
179875 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/71.	7017126.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7017126.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7017126.cif
31256	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7017126, 7017127, 7017128, 7017129, 7017130, 7017131, 7017132 via cif-deposit CGI script.	7017126.cif