Crystallography Open Database

Information card for entry 4328018

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Structure parameters

Formula	C62 H48 Cu2 N4 O18
Calculated formula	C62 H48 Cu2 N4 O18
SMILES	C1(=O)c2cccc3c2c(C(=O)N1CCC1=[O][Cu]245([O]=C(O[Cu]5(O1)([O]=C(O2)CCN1C(=O)c2c5c(C1=O)cccc5ccc2)([O]=C(O4)CCN1C(=O)c2c4c(C1=O)cccc4ccc2)[OH]C)CCN1C(=O)c2c4c(C1=O)cccc4ccc2)[OH]C)ccc3
Title of publication	Copper(II) Carboxylate Dimers Prepared from Ligands Designed to Form a Robust π...π Stacking Synthon: Supramolecular Structures and Molecular Properties
Authors of publication	Daniel L. Reger; Agota Debreczeni; Mark D. Smith; Julia Jezierska; Andrew Ozarowski
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1068 - 1083
a	7.4244 ± 0.0004 Å
b	22.7983 ± 0.0011 Å
c	16.0071 ± 0.0008 Å
α	90°
β	100.108 ± 0.001°
γ	90°
Cell volume	2667.4 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328018.cif
179383	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80.	4328018.cif
76962	2013-03-22	cif/ Adding structures of 4328018 via cif-deposit CGI script.	4328018.cif