Crystallography Open Database

Information card for entry 7714717

Preview

Coordinates	7714717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 Cl N6
Calculated formula	C10 H13 Cl N6
SMILES	[Cl-].[n+]1(ccc(N)c(N)c1)c1nccc(N)c1N
Title of publication	Complexation of drug amifampridine with Cu(II), Zn(II) and Cd(II) ions, and its dimerization with the magic of Mn(II) salts. Potential anti-COVID-19 and anticancer activities.
Authors of publication	Hajibabaei, Farshid; Movafagh, Samaneh Sanei; Salehzadeh, Sadegh; Gable, Robert William
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	3
Pages of publication	1066 - 1086
a	12.2957 ± 0.0001 Å
b	7.9263 ± 0.0001 Å
c	11.7461 ± 0.0001 Å
α	90°
β	100.078 ± 0.001°
γ	90°
Cell volume	1127.1 ± 0.02 Å³
Cell temperature	100 ± 0.4 K
Ambient diffraction temperature	100 ± 0.4 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
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
289539 (current)	2024-02-04	cif/ Updating files of 7714716, 7714717, 7714718, 7714719, 7714720, 7714721, 7714722 Original log message: Adding full bibliography for 7714716--7714722.cif.	7714717.cif
288358	2023-12-16	cif/ Adding structures of 7714716, 7714717, 7714718, 7714719, 7714720, 7714721, 7714722 via cif-deposit CGI script.	7714717.cif