Crystallography Open Database

Information card for entry 7056118

Preview

Coordinates	7056118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl2 Cu N8 O3
Calculated formula	C18 H22 Cl2 Cu N8 O3
SMILES	c1[n]([Cu]([OH2])([n]2cnn3c2n(c2c3cccc2)C)(Cl)Cl)c2n(c3ccccc3n2C)n1.O.O
Title of publication	Synthesis, magnetic and cytotoxic properties of copper(II) halide complexes with 1,2,4-triazolo[1,5-a] benzimidazoles
Authors of publication	Lavrenova, Ludmila G.; Kuz'menko, Tatyana A.; Ivanova, Alina D.; Smolentsev, Anton I.; Komarov, Vladislav; Bogomyakov, Artem Stepanovich; Sheludyakova, Lilia A.; Vorontsova, Elena V.
Journal of publication	New J. Chem.
Year of publication	2017
a	17.6722 ± 0.0007 Å
b	17.3463 ± 0.0007 Å
c	7.397 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2267.53 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
195686 (current)	2017-04-22	cif/ Adding structures of 7056118, 7056119 via cif-deposit CGI script.	7056118.cif