Crystallography Open Database

Information card for entry 7062606

Preview

Coordinates	7062606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 Cu N8 O5
Calculated formula	C23 H18 Cu N8 O5
SMILES	[Cu]123(ON(=O)=O)[N](/N=C4/Oc5ccccc5N4)=C(c4[n]1c(C(=[N]2N=C1Oc2c(N31)cccc2)C)ccc4)C
Title of publication	Crystal structure and cytotoxic activity of Cu(ii) complexes with bis-benzoxazolylhydrazone of 2,6-diacetylpyridine
Authors of publication	Tupolova, Yulia P.; Popov, Leonid D.; Vlasenko, Valery G.; Gishko, Konstantin B.; Kapustina, Anna A.; Berejnaya, Alexandra G.; Golubeva, Yuliya A.; Klyushova, Lyubov S.; Lider, Elizaveta V.; Lazarenko, Vladimir A.; Bachurin, Stanislav S.; Shcherbakov, Igor N.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	31
Pages of publication	14972 - 14985
a	10.598 ± 0.002 Å
b	9.078 ± 0.0018 Å
c	23.574 ± 0.005 Å
α	90°
β	100.2 ± 0.03°
γ	90°
Cell volume	2232.2 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0462
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.745 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286174 (current)	2023-09-05	cif/ Updating files of 7062606, 7062607, 7062608 Original log message: Adding full bibliography for 7062606--7062608.cif.	7062606.cif
285289	2023-07-20	cif/ Adding structures of 7062606, 7062607, 7062608 via cif-deposit CGI script.	7062606.cif