Crystallography Open Database

Information card for entry 1512846

Preview

Coordinates	1512846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Cu N6 O6
Calculated formula	C18 H14 Cu N6 O6
SMILES	[Cu]123(OC(=O)C(=[N]1NC(=O)c1[n]2n(c2[n]3cccc2)c(c1)C)c1ccccc1)ON(=O)=O
Title of publication	Three new 1D Cu(II) coordination polymers and a binuclear Cu(II) complex of two pyrazole derived Schiff base ligands: Heterocyclic ring substitution and anion dependent structural variations - Spectral studies
Authors of publication	Saugata Konar; Atanu Jana; Kinsuk Das; Sangita Ray; Sudipta Chatterjee; Susanta Kumar Kar
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	1 - 10
a	15.0825 ± 0.0006 Å
b	8.2354 ± 0.0003 Å
c	15.4752 ± 0.0007 Å
α	90°
β	107.587 ± 0.002°
γ	90°
Cell volume	1832.34 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0436
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
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.	1512846.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512846.cif
90993	2013-11-22	cif/ Adding structures of 1512846 via cif-deposit CGI script.	1512846.cif