Crystallography Open Database

Information card for entry 4503421

Preview

Coordinates	4503421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Cu N4 O6.5
Calculated formula	C17 H12 Cu N4 O6.5
SMILES	[Cu]12(OC(=O)CC(=O)O1)([n]1ccnc(c1c1[n]2cccc1)c1ncccc1)[OH2].O.O
Title of publication	Supramolecular Networks in Copper(II) Malonate Complexes
Authors of publication	Delgado, Fernando S.; Lahoz, Fernando; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	9
Pages of publication	3219
a	16.9047 ± 0.0012 Å
b	9.6083 ± 0.001 Å
c	23.0491 ± 0.0012 Å
α	90°
β	90.906 ± 0.007°
γ	90°
Cell volume	3743.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1264
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.156
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4503421.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503421.cif
41538	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503421 via cif-deposit CGI script.	4503421.cif