Crystallography Open Database

Information card for entry 2020517

2020516 << 2020517 >> 2020518

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Structure parameters

Chemical name	Dichloridotetrakis[1-(4-chlorophenyl)-4,4-dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)pent-1-en-3-ol]cobalt(II)
Formula	C60 H72 Cl6 Co N12 O4
Calculated formula	C60 H72 Cl6 Co N12 O4
SMILES	c1[n]([Co]([n]2cn(nc2)/C(=C/c2ccc(cc2)Cl)[C@H](O)C(C)(C)C)([n]2cn(/C(=C/c3ccc(cc3)Cl)[C@H](C(C)(C)C)O)nc2)([n]2cn(nc2)C(=C\c2ccc(cc2)Cl)\[C@@H](O)C(C)(C)C)(Cl)Cl)cnn1C(=C\c1ccc(cc1)Cl)\[C@@H](C(C)(C)C)O
Title of publication	Synthesis, crystal structure and antifungal activity of a divalent cobalt(II) complex with uniconazole
Authors of publication	Zhang, Yao; Li, Jie; Ren, Guoyu; Qin, Baofu; Ma, Haixia
Journal of publication	Acta Crystallographica Section C
Year of publication	2016
Journal volume	72
Journal issue	6
a	8.909 ± 0.002 Å
b	13.332 ± 0.003 Å
c	14.92 ± 0.003 Å
α	93.598 ± 0.004°
β	99.037 ± 0.005°
γ	104.678 ± 0.004°
Cell volume	1683.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1248
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
182995 (current)	2016-05-18	cif/ hkl/ Adding structures of 2020517 via cif-deposit CGI script.	2020517.cif 2020517.hkl