Crystallography Open Database

Information card for entry 7229988

Preview

Coordinates	7229988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 Cl2 Cu N6 O8
Calculated formula	C32 H42 Cl2 Cu N6 O8
SMILES	O=C(O[Cu]([n]1cnn(c1)[C@H]([C@@H](C(C)(C)C)O)Oc1ccc(cc1)Cl)([n]1cnn(c1)[C@@H]([C@H](C(C)(C)C)O)Oc1ccc(cc1)Cl)OC(=O)C)C
Title of publication	Two Cu(ii)-triadimenol complexes as potential fungicides: synergistic actions and DFT calculations
Authors of publication	Li, Jie; Liu, Huiyu; Guo, Zhaoqi; Yang, Mingyan; Song, Jirong; Ma, Haixia
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	6
Pages of publication	2933
a	8.5849 ± 0.0016 Å
b	10.5243 ± 0.0019 Å
c	12.043 ± 0.003 Å
α	111.668 ± 0.004°
β	108.999 ± 0.004°
γ	96.088 ± 0.003°
Cell volume	923.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
205243 (current)	2018-01-16	cif/ Adding structures of 7229988, 7229989 via cif-deposit CGI script.	7229988.cif