Crystallography Open Database

Information card for entry 7228616

Preview

Coordinates	7228616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H104 Cl6 N12 Ni O8
Calculated formula	C68 H104 Cl6 N12 Ni O8
SMILES	c1[n]([Ni]([n]2cn(nc2)C[C@](O)(CCc2ccc(cc2)Cl)C(C)(C)C)(Cl)([n]2cn(C[C@@](CCc3ccc(cc3)Cl)(O)C(C)(C)C)nc2)([n]2cn(nc2)C[C@@](O)(CCc2ccc(cc2)Cl)C(C)(C)C)Cl)cn(n1)C[C@](CCc1ccc(cc1)Cl)(O)C(C)(C)C.OC.OC.OC.OC
Title of publication	Two novel Co(ii) and Ni(ii) complexes of tebuconazole with enhanced antifungal activities
Authors of publication	Li, Jie; Zhang, Yao; Yang, Mingyan; Ma, Haixia
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	53
Pages of publication	33364
a	9.35 ± 0.003 Å
b	14.154 ± 0.004 Å
c	15.27 ± 0.004 Å
α	92.11 ± 0.006°
β	95.644 ± 0.006°
γ	101.787 ± 0.005°
Cell volume	1965.3 ± 1 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	0.1952
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.2455
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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
198308 (current)	2017-07-01	cif/ Adding structures of 7228615, 7228616 via cif-deposit CGI script.	7228616.cif