Crystallography Open Database

Information card for entry 1517006

Preview

Coordinates	1517006.cif
External links	PubChem

Structure parameters

Formula	C42 H38 Cu N4
Calculated formula	C42 H38 Cu N4
SMILES	[Cu]12(N(C(=Cc3[n]1cccc3)c1ccccc1)c1c(cccc1C)C)N(C(=Cc1[n]2cccc1)c1ccccc1)c1c(cccc1C)C
Title of publication	Structurally diverse pyridyl or quinolyl enolato/enamido metal complexes of Li, Zr, Fe, Co, Ni, Cu and Zn
Authors of publication	Markus Graser; Holger Kopacka; Klaus Wurst; Thomas Muller; Benno Bildstein
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	401
Pages of publication	38 - 49
a	21.0026 ± 0.0002 Å
b	8.0519 ± 0.0001 Å
c	21.7477 ± 0.0003 Å
α	90°
β	113.082 ± 0.001°
γ	90°
Cell volume	3383.35 ± 0.07 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	4
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	0.0396
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
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.	1517006.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.	1517006.cif
119874	2014-07-09	cif/ Adding structures of 1517006 via cif-deposit CGI script.	1517006.cif