Crystallography Open Database

Information card for entry 7218105

Preview

Coordinates	7218105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Cu2 N6 O12
Calculated formula	C36 H38 Cu2 N6 O12
SMILES	C1(=O)c2cccc3c2c(ccc3)C(=O)O[Cu]([OH2])([O]=CN(C)C)([n]2c[nH]cc2)OC(=O)c2cccc3c2c(ccc3)C(=O)O[Cu]([n]2c[nH]cc2)(O1)([OH2])[O]=CN(C)C
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	11.9671 ± 0.0008 Å
b	13.722 ± 0.0006 Å
c	12.2072 ± 0.0008 Å
α	90°
β	112.352 ± 0.008°
γ	90°
Cell volume	1854 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
180512 (current)	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.	7218105.cif
123736	2014-09-12	cif/ Adding structures of 7218102, 7218103, 7218104, 7218105, 7218106 via cif-deposit CGI script.	7218105.cif