Crystallography Open Database

Information card for entry 2108995

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Structure parameters

Chemical name	Bis{1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitroimide)dinitratocopper(II)
Formula	C16 H26 Cu N8 O14 S2
Calculated formula	C16 H26 Cu N8 O14 S2
SMILES	c1(C)[n](cc(n1CCS(=O)(=O)CC)N(=O)=O)[Cu]12(ON(=O)=[O]1)([n]1c(C)n(c(c1)N(=O)=O)CCS(=O)(=O)CC)ON(=O)=[O]2
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	7.3063 ± 0.0003 Å
b	10.8907 ± 0.0005 Å
c	16.4396 ± 0.0005 Å
α	90°
β	90.67 ± 0.003°
γ	90°
Cell volume	1308.02 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0605
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	2108995.cif 2108995.hkl