Crystallography Open Database

Information card for entry 1543935

Preview

Coordinates	1543935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Cl Cu F3 N5 O7
Calculated formula	C27 H33 Cl Cu F3 N5 O7
SMILES	[Cu]12(Cl)(OC(=O)C3=CN(c4c(C3=[O]1)cc(F)c(N1CCN(CC1)C)c4F)CCF)[n]1ccccc1c1[n]2cccc1.O.O.O.O
Title of publication	Synthesis, structure, and calf-thymus DNA binding of ternary fleroxacin–Cu( <scp>ii</scp> ) complexes
Authors of publication	Xiao, Ying; Xu, Kailin; Wang, Qing; Xiong, Xinnuo; Huang, Yanmei; Li, Hui
Journal of publication	RSC Advances
Year of publication	2016
Journal volume	6
Journal issue	83
Pages of publication	80286 - 80295
a	9.4109 ± 0.0007 Å
b	11.7658 ± 0.0008 Å
c	15.5101 ± 0.0007 Å
α	77.188 ± 0.005°
β	80.638 ± 0.005°
γ	67.2 ± 0.007°
Cell volume	1538.14 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0503
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1543935.cif
185893	2016-08-19	cif/ Adding structures of 1543935 via cif-deposit CGI script.	1543935.cif