Crystallography Open Database

Information card for entry 7062607

Preview

Coordinates	7062607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 Br Cu N7 O2
Calculated formula	C23 H18 Br Cu N7 O2
SMILES	Br[Cu]123[n]4c(C(=[N]2N=C2Oc5c(N32)cccc5)C)cccc4C(=[N]1/N=C1/Oc2c(N1)cccc2)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	10.401 ± 0.002 Å
b	8.687 ± 0.0017 Å
c	24.368 ± 0.005 Å
α	90°
β	97.27 ± 0.03°
γ	90°
Cell volume	2184 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1085
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7062607.cif
285289	2023-07-20	cif/ Adding structures of 7062606, 7062607, 7062608 via cif-deposit CGI script.	7062607.cif