Crystallography Open Database

Information card for entry 7229989

Preview

Coordinates	7229989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H84 Cl4 Cu N14 O18
Calculated formula	C58 H84 Cl4 Cu N14 O18
SMILES	c1[n]([Cu]([n]2cn([C@@H](Oc3ccc(cc3)Cl)[C@H](O)C(C)(C)C)nc2)([n]2cn([C@@H](Oc3ccc(cc3)Cl)[C@H](O)C(C)(C)C)nc2)([n]2cn(nc2)[C@H](Oc2ccc(cc2)Cl)[C@@H](O)C(C)(C)C)([OH2])[OH2])cn([C@H](Oc2ccc(Cl)cc2)[C@@H](O)C(C)(C)C)n1.N(=O)(=O)[O-].OC.N(=O)(=O)[O-].OC
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	7.8341 ± 0.0016 Å
b	15.51 ± 0.003 Å
c	16.076 ± 0.003 Å
α	68.996 ± 0.004°
β	88.38 ± 0.004°
γ	88.253 ± 0.004°
Cell volume	1822.4 ± 0.6 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	0.0766
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	7229989.cif