Crystallography Open Database

Information card for entry 1562336

Preview

Coordinates	1562336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl2 Cu N6 O5
Calculated formula	C20 H20 Cl2 Cu N6 O5
SMILES	[OH2][Cu]([n]1cn(Cc2ccc(cc2)C(=O)O)nc1)([n]1cn(Cc2ccc(cc2)C(=O)O)nc1)(Cl)Cl
Title of publication	Copper(II) complexes with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid: Syntheses, crystal structures and antifungal activities
Authors of publication	Xiong, Pingping; Li, Jie; Bu, Huaiyu; Wei, Qing; Zhang, Ruolin; Chen, Sanping
Journal of publication	Journal of Solid State Chemistry
Year of publication	2014
Journal volume	215
Pages of publication	292 - 299
a	17.899 ± 0.002 Å
b	8.0675 ± 0.0012 Å
c	7.84 ± 0.0011 Å
α	90°
β	95.565 ± 0.002°
γ	90°
Cell volume	1126.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
264727 (current)	2021-04-30	cif/ Adding structures of 1562334, 1562335, 1562336, 1562337, 1562338 via cif-deposit CGI script.	1562336.cif