Crystallography Open Database

Information card for entry 2108994

Preview

Coordinates	2108994.cif
Structure factors	2108994.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-ium-4-yl)-1,4-dihydroquinoline-3-carboxylato]copper(II) sulfate heptahydrate,
Formula	C32 H50 Cu F2 N6 O17 S
Calculated formula	C32 H49 Cu F2 N6 O17 S
SMILES	C1(=O)C2C(c3cc(c(cc3N(C=2)CC)N2CC[NH2+]CC2)F)=[O][Cu]2(O1)OC(=O)C1C(c3cc(c(cc3N(C=1)CC)N1CC[NH2+]CC1)F)=[O]2.O=S(=O)([O-])[O-].O.O.O.O.O.O.O
Title of publication	Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction
Authors of publication	Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	3 Part 2
a	10.4613 ± 0.0003 Å
b	31.2244 ± 0.0008 Å
c	12.2241 ± 0.0003 Å
α	90°
β	104.45 ± 0.003°
γ	90°
Cell volume	3866.66 ± 0.18 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
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	0.0688
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275741 (current)	2022-06-02	cif/ hkl/ Adding structures of 2108994, 2108995 via cif-deposit CGI script.	2108994.cif 2108994.hkl