Crystallography Open Database

Information card for entry 2023245

2023244 << 2023245 >> 2023246

Preview

Coordinates	2023245.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[μ-2,2'-(4<i>H</i>-1,2,4-triazole-3,5-diyl)diacetato]bis[diaquacopper(II)] dihydrate
Formula	C12 H22 Cu2 N6 O14
Calculated formula	C12 H22 Cu2 N6 O14
Title of publication	Synthesis, crystal structure and Hirshfeld surface analysis of a new copper(II) complex based on diethyl 2,2′-(4H-1,2,4-triazole-3,5-diyl)diacetate
Authors of publication	Vynohradov, Oleksandr S.; Vashchenko, Oleksandr V.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Raspertova, Ilona V.; Lampeka, Rostyslav D.; Stoica, Alexandru-Constantin
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	9
Pages of publication	976 - 980
a	6.5176 ± 0.0013 Å
b	9.4854 ± 0.0019 Å
c	15.967 ± 0.002 Å
α	90°
β	93.035 ± 0.015°
γ	90°
Cell volume	985.7 ± 0.3 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
294314 (current)	2024-08-31	cif/ Adding structures of 2023245 via cif-deposit CGI script.	2023245.cif