Crystallography Open Database

Information card for entry 1512849

Preview

Coordinates	1512849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Cu N3 O S
Calculated formula	C13 H17 Cu N3 O S
SMILES	[Cu]12(Oc3ccccc3C(=[N]1CC[N]2(C)C)C)N=C=S
Title of publication	A polynuclear helical and two dinuclear copper(II) complexes of a monocondensed N,N,O donor Schiff base with pseudohalides as co-ligand
Authors of publication	Pallab Bhowmik; Shouvik Chattopadhyay; Michael G.B. Drew; Ashutosh Ghosh
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	24 - 32
a	12.2936 ± 0.0002 Å
b	19.5877 ± 0.0003 Å
c	12.1908 ± 0.0002 Å
α	90°
β	96.391 ± 0.002°
γ	90°
Cell volume	2917.34 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0371
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512849.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512849.cif
90996	2013-11-22	cif/ Adding structures of 1512849 via cif-deposit CGI script.	1512849.cif