Crystallography Open Database

Information card for entry 7712534

Preview

Coordinates	7712534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H25 Cl F N7 O3 Zn
Calculated formula	C12 H25 Cl F N7 O3 Zn
SMILES	[Zn]123(Oc4ncc(F)nc4C(=O)N)[N](CC[NH2]1)(CC[NH2]2)CC[NH2]3.[Cl-].OC
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	13.1029 ± 0.0004 Å
b	18.5099 ± 0.0006 Å
c	7.723 ± 0.0002 Å
α	90°
β	90.067 ± 0.003°
γ	90°
Cell volume	1873.08 ± 0.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0193
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0461
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
281718 (current)	2023-03-08	cif/ Adding structures of 7712532, 7712533, 7712534 via cif-deposit CGI script.	7712534.cif