Crystallography Open Database

Information card for entry 7227869

Preview

Coordinates	7227869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H25 Cu N5 O5
Calculated formula	C32 H25 Cu N5 O5
SMILES	[Cu]12(Oc3c(c(nn3c3ccc(cc3)C)C)C(=[O]1)c1c3c(ccc1)cccc3)([n]1ccccc1c1[n]2cccc1)ON(=O)=O
Title of publication	In vitro apoptosis-inducing effect and gene expression profiles of mixed ligand Cu(ii) complexes derived from 4-acyl pyrazolones on human lung cancer cells
Authors of publication	Jadeja, R. N.; Vyas, K. M.; Upadhyay, K. K.; Devkar, R. V.
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	28
Pages of publication	17107
a	11.31171 ± 0.00018 Å
b	13.8659 ± 0.0003 Å
c	18.2058 ± 0.0003 Å
α	90°
β	99.5069 ± 0.0017°
γ	90°
Cell volume	2816.31 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0504
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	0.832
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194349 (current)	2017-03-18	cif/ Adding structures of 7227869, 7227870, 7227871 via cif-deposit CGI script.	7227869.cif