Crystallography Open Database

Information card for entry 7228615

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Structure parameters

Formula	C68 H104 Cl6 Co N12 O8
Calculated formula	C68 H104 Cl6 Co N12 O8
SMILES	c1[n](cnn1C[C@](CCc1ccc(cc1)Cl)(O)C(C)(C)C)[Co]([n]1cn(nc1)C[C@](O)(CCc1ccc(cc1)Cl)C(C)(C)C)([n]1cn(C[C@@](CCc2ccc(cc2)Cl)(O)C(C)(C)C)nc1)([n]1cn(nc1)C[C@@](O)(CCc1ccc(cc1)Cl)C(C)(C)C)(Cl)Cl.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	9.427 ± 0.003 Å
b	14.221 ± 0.005 Å
c	15.414 ± 0.005 Å
α	92.275 ± 0.006°
β	95.615 ± 0.006°
γ	101.926 ± 0.006°
Cell volume	2008.3 ± 1.2 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	0.1575
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1934
Weighted residual factors for all reflections included in the refinement	0.2412
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228615.cif
198308	2017-07-01	cif/ Adding structures of 7228615, 7228616 via cif-deposit CGI script.	7228615.cif