Crystallography Open Database

Information card for entry 1512848

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Structure parameters

Formula	C13 H17 Cu N3 O2
Calculated formula	C13 H17 Cu N3 O2
SMILES	[Cu]12(Oc3c(C(=[N]1CC[N]2(C)C)C)cccc3)N=C=O
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	11.55122 ± 0.00012 Å
b	20.0881 ± 0.0002 Å
c	11.64687 ± 0.00012 Å
α	90°
β	93.188 ± 0.001°
γ	90°
Cell volume	2698.38 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0508
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512848.cif
176729	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.	1512848.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512848.cif
90995	2013-11-22	cif/ Adding structures of 1512848 via cif-deposit CGI script.	1512848.cif