Crystallography Open Database

Information card for entry 7056120

Preview

Coordinates	7056120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 Cl2 Cu N6 O8 S2
Calculated formula	C16 H26 Cl2 Cu N6 O8 S2
SMILES	[Cu](Cl)(Cl)([n]1c(C)n(CCS(=O)(=O)CC)c(c1)N(=O)=O)[n]1c(C)n(CCS(=O)(=O)CC)c(c1)N(=O)=O
Title of publication	Synthesizing a CuII complex of tinidazole to tune the generation of the nitro radical anion in order to strike a balance between efficacy and toxic side effects
Authors of publication	Das, Saurabh; Santra, Ramesh Chandra; Ganguly, Durba; Jana, Subrata; Banyal, Neha; Singh, Jyotsna; Saha, Abhijit; Chattopadhyay, Shouvik; Mukhopadhyay, Kasturi
Journal of publication	New J. Chem.
Year of publication	2017
a	13.9357 ± 0.0003 Å
b	6.6873 ± 0.0001 Å
c	27.1213 ± 0.0004 Å
α	90°
β	92.325 ± 0.001°
γ	90°
Cell volume	2525.41 ± 0.08 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
195774 (current)	2017-04-26	cif/ Adding structures of 7056120 via cif-deposit CGI script.	7056120.cif