Crystallography Open Database

Information card for entry 7218684

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Structure parameters

Formula	C18 H26 Br2 N2 Ni O6
Calculated formula	C18 H26 Br2 N2 Ni O6
SMILES	C1c2c(OCC[N]=1[Ni]([OH2])([OH2])([N]1=Cc3ccccc3OCC1)([OH2])[OH2])cccc2.[Br-].[Br-]
Title of publication	Zinc, copper and nickel derivatives of 2-[2-bromoethyliminomethyl]phenol as topoisomerase inhibitors exhibiting anti-proliferative and anti-metastatic properties
Authors of publication	Lee, Sze Koon; Tan, Kong Wai; Weng, Ng Seik
Journal of publication	RSC Adv.
Year of publication	2014
a	11.2099 ± 0.0002 Å
b	7.3582 ± 0.0002 Å
c	13.2536 ± 0.0003 Å
α	90°
β	93.857 ± 0.002°
γ	90°
Cell volume	1090.74 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218684.cif
180517	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218684.cif
126308	2014-11-06	cif/ Adding structures of 7218683, 7218684 via cif-deposit CGI script.	7218684.cif