Crystallography Open Database

Information card for entry 7062965

Preview

Coordinates	7062965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H28 Cl Cu N7 O3
Calculated formula	C13 H28 Cl Cu N7 O3
SMILES	[Cu]1234OC(=O)NC(=[N]2CC[N]1(CC[N]3=C(N)C)CC[N]4=C(N)C)C.O.[Cl-]
Title of publication	A new Cu(ii) complex derived from the reaction between tris(2-aminoethyl)amine and Cu(i)-activated acetonitrile with potent anticancer activity against some cell lines and high affinity for the essential proteins of SARS-CoV-2
Authors of publication	Hajibabaei, Farshid; Salehzadeh, Sadegh; Derakhshandeh, Katayoun; Gable, Robert William
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	5
Pages of publication	2251 - 2260
a	8.3648 ± 0.0004 Å
b	11.0439 ± 0.0006 Å
c	11.5384 ± 0.0008 Å
α	107.679 ± 0.006°
β	103.872 ± 0.005°
γ	106.779 ± 0.005°
Cell volume	907.55 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
289578 (current)	2024-02-04	cif/ Updating files of 7062965 Original log message: Adding full bibliography for 7062965.cif.	7062965.cif
289067	2024-01-13	cif/ Adding structures of 7062965 via cif-deposit CGI script.	7062965.cif