Crystallography Open Database

Information card for entry 7218106

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Structure parameters

Formula	C36 H30 Cu N4 O8
Calculated formula	C36 H30 Cu N4 O8
SMILES	c1[n](cc[nH]1)[Cu]([n]1c[nH]cc1)(OC(=O)c1ccccc1c1ccccc1C(=O)OC)OC(=O)c1ccccc1c1ccccc1C(=O)OC
Title of publication	Unusual solvent-mediated hydrolysis of dicarboxylate monoester ligands in copper(II) complexes toward simultaneous crystallization of new dicarboxylate derivatives
Authors of publication	Baruah, Jubaraj Bikash; Kirillov, Alexander M.; Nath, Jayanta K.
Journal of publication	RSC Adv.
Year of publication	2014
a	8.077 ± 0.002 Å
b	12.926 ± 0.003 Å
c	17.252 ± 0.004 Å
α	90°
β	114.682 ± 0.01°
γ	90°
Cell volume	1636.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0401
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218106.cif
180512	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218106.cif
123736	2014-09-12	cif/ Adding structures of 7218102, 7218103, 7218104, 7218105, 7218106 via cif-deposit CGI script.	7218106.cif