Crystallography Open Database

Information card for entry 2238876

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Structure parameters

Chemical name	Bis(5-hydroxyisophthalato-κ<i>O</i>^1^)bis[4-(pyridine-3-carboxamido-κ<i>N</i>^3^)pyridinium]copper(II) tetrahydrate
Formula	C38 H36 Cu N6 O16
Calculated formula	C38 H36 Cu N6 O16
SMILES	c1ccc(c[n]1[Cu](OC(=O)c1cc(cc(O)c1)C(=O)[O-])([n]1cccc(c1)C(=O)Nc1cc[nH+]cc1)OC(=O)c1cc(cc(O)c1)C(=O)[O-])C(=O)Nc1cc[nH+]cc1.O.O.O.O
Title of publication	Bis(5-hydroxyisophthalato-κ<i>O</i>^1^)bis[4-(pyridine-3-carboxamido-κ<i>N</i>^3^)pyridinium]copper(II) tetrahydrate
Authors of publication	O'Donovan, Megan E.; LaDuca, Robert L.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m663
a	16.402 ± 0.002 Å
b	7.7699 ± 0.001 Å
c	16.403 ± 0.002 Å
α	90°
β	115.466 ± 0.001°
γ	90°
Cell volume	1887.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0315
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238876.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238876.cif
92204	2014-01-12	cif/ Adding structures of 2238876 via cif-deposit CGI script.	2238876.cif