Crystallography Open Database

Information card for entry 7218554

Preview

Coordinates	7218554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Cl2 Cu N4 O4
Calculated formula	C17 H20 Cl2 Cu N4 O4
SMILES	[Cu]123(Cl)[n]4c(cccc4)C(=[N]1CCC[N]2=C(c1[n]3cccc1)C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	A combined experimental and computational study of supramolecular assemblies in ternary copper(II) complexes with a tetradentate N4 donor Schiff base and halides
Authors of publication	Chattopadhyay, Shouvik; Bhattacharyya, Anik; Bhaumik, Prasanta Kumar; Jana, Partha; Frontera, Antonio; Bauza, Antonio; Drew, Michael G. B.
Journal of publication	RSC Adv.
Year of publication	2014
a	8.4513 ± 0.0004 Å
b	8.8335 ± 0.0004 Å
c	13.1616 ± 0.0006 Å
α	92.63 ± 0.004°
β	94.799 ± 0.004°
γ	96.103 ± 0.003°
Cell volume	972.09 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
180516 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218554.cif
125586	2014-10-21	cif/ Adding structures of 7218554, 7218555, 7218556 via cif-deposit CGI script.	7218554.cif