Crystallography Open Database

Information card for entry 7712533

Preview

Coordinates	7712533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H23 Cl F N7 O3 Zn
Calculated formula	C11 H23 Cl F N7 O3 Zn
SMILES	[Zn]123([N](CC[NH2]1)(CC[NH2]2)CC[NH2]3)n1c(=O)c(nc(F)c1)C(=O)N.[Cl-].O
Title of publication	A tris(2-aminoethyl)amine-based zinc complex as a highly water-soluble drug carrier for the anti-COVID-19 drug favipiravir: a joint experimental and theoretical study.
Authors of publication	Hajibabaei, Farshid; Sanei Movafagh, Samaneh; Salehzadeh, Sadegh; Gable, Robert William
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	7.5403 ± 0.0015 Å
b	10.171 ± 0.002 Å
c	11.342 ± 0.002 Å
α	79.19 ± 0.03°
β	88.86 ± 0.03°
γ	74.13 ± 0.03°
Cell volume	821.4 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281718 (current)	2023-03-08	cif/ Adding structures of 7712532, 7712533, 7712534 via cif-deposit CGI script.	7712533.cif