Crystallography Open Database

Information card for entry 7221728

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Structure parameters

Formula	C26 H23 N5 Ni O7
Calculated formula	C26 H23 N5 Ni O7
SMILES	[Ni]12([n]3ccccc3N(c3[n]1cccc3)Cc1c3ccccc3cc3ccccc13)([OH]C)(ON(=[O]2)=O)ON(=O)=O
Title of publication	Synthesis, DNA binding profile and DNA cleavage pathway of divalent metal complexes
Authors of publication	Kim, Cheal; Nataraj, Chitrapriya; Kim, Seog K.; Shin, Jong; Hwang, In Hong; Kim, Youngmee
Journal of publication	RSC Adv.
Year of publication	2015
a	15.186 ± 0.003 Å
b	10.313 ± 0.002 Å
c	16.548 ± 0.003 Å
α	90°
β	109.05 ± 0.03°
γ	90°
Cell volume	2449.7 ± 0.9 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
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	0.0496
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	7221728.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221728.cif
152726	2015-08-04	cif/ Adding structures of 7221727, 7221728, 7221729, 7221730, 7221731 via cif-deposit CGI script.	7221728.cif