Crystallography Open Database

Information card for entry 7245427

Preview

Coordinates	7245427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 Cu N3 O8
Calculated formula	C19 H17 Cu N3 O8
SMILES	[Cu]12([n]3cccc4ccc5ccc[n]2c5c34)(OC(=O)c2n(=[O]1)c(ccc2)C(=O)[O-])[OH2].O.O
Title of publication	On the importance of π-stacking interactions in Zn and Cu complexes bearing pyridine-2,6-dicarboxylic acid N-oxide and N-donor auxiliary ligands
Authors of publication	Bazargan, Maryam; Mirzaei, Masoud; Hamid, Abdul Samad; Kafshdar, Zahra Heydaralizadeh; Ziaekhodadadian, Hoda; Mague, Joel T.; Momenzadeh, Elham; Gil, Diego Mauricio; Gomila, Rosa Maria; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2022
a	10.9875 ± 0.0002 Å
b	12.293 ± 0.0002 Å
c	27.5133 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3716.2 ± 0.11 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277606 (current)	2022-09-03	cif/ Adding structures of 7245425, 7245426, 7245427 via cif-deposit CGI script.	7245427.cif