Crystallography Open Database

Information card for entry 4328019

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Structure parameters

Formula	C60 H44 Cl4 Cu2 N4 O18
Calculated formula	C60 H44 Cl4 Cu2 N4 O18
SMILES	C1(=O)c2c3c(C(=O)N1CC1=[O][Cu]456([O]=C(O[Cu]6(O1)([O]=C(O4)CN1C(=O)c4c6c(C1=O)cccc6ccc4)([O]=C(O5)CN1C(=O)c4c5c(C1=O)cccc5ccc4)[OH]C)CN1C(=O)c4c5c(C1=O)cccc5ccc4)[OH]C)cccc3ccc2.C(Cl)Cl.C(Cl)Cl
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	7.5527 ± 0.0004 Å
b	19.5974 ± 0.0011 Å
c	18.7062 ± 0.001 Å
α	90°
β	97.212 ± 0.001°
γ	90°
Cell volume	2746.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0684
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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.	4328019.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.	4328019.cif
76963	2013-03-22	cif/ Adding structures of 4328019 via cif-deposit CGI script.	4328019.cif