Crystallography Open Database

Information card for entry 4349468

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Structure parameters

Formula	C40 H39 N9 O15 Zn2
Calculated formula	C40 H39 N9 O15 Zn2
SMILES	[Zn]123(OC(=O)C[NH]2CC2=[O][Zn]45([O]12)([n]1cccc2ccc6ccc[n]5c6c12)[n]1cccc2ccc5ccc[n]4c5c12)(ON(=O)=O)[n]1cccc2ccc4ccc[n]3c4c12.O.O.O=N(=O)[O-].O.O.O
Title of publication	An asymmetric binuclear zinc(ii) complex with mixed iminodiacetate and phenanthroline ligands: synthesis, characterization, structural conversion and anticancer properties
Authors of publication	Ni, Lubin; Wang, Juan; Liu, Chang; Fan, Jinhong; Sun, Yun; Zhou, Zhaohui; Diao, Guowang
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	7
Pages of publication	959
a	12.5947 ± 0.0002 Å
b	15.1874 ± 0.0003 Å
c	21.5308 ± 0.0004 Å
α	90°
β	92.498 ± 0.002°
γ	90°
Cell volume	4114.51 ± 0.13 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0538
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4349468.cif
234797	2019-11-23	cif/ Adding structures of 4349468 via cif-deposit CGI script.	4349468.cif