Crystallography Open Database

Information card for entry 1517703

Preview

Coordinates	1517703.cif
External links	PubChem

Structure parameters

Formula	C32 H34 Cu N4 O13
Calculated formula	C32 H34 Cu N4 O13
SMILES	[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OC(=O)[C@H](CC(=O)[O-])[C@@H](C(=O)O)CC(=O)O.O.O.O.O.O
Title of publication	Novel topological supramolecular architectures based on partially protonated butane-1,2,3,4-tetracarboxylato complexes: Synthesis, structures and magnetic properties
Authors of publication	Hong-Lin Zhu; Jin-Li Qi; Jian-Li Lin; Wei Xu; Jiang Wu; Yue-Qing Zheng
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	49 - 57
a	10.161 ± 0.002 Å
b	10.377 ± 0.002 Å
c	16.554 ± 0.003 Å
α	102.07 ± 0.03°
β	95.86 ± 0.03°
γ	112.31 ± 0.03°
Cell volume	1547 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1517703.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.	1517703.cif
123759	2014-09-12	cif/ Adding structures of 1517703 via cif-deposit CGI script.	1517703.cif