Crystallography Open Database

Information card for entry 4348660

Preview

Structure parameters

Formula	C68 H88 Cl4 N8 O16 Zn2
Calculated formula	C68 H88 Cl4 N8 O16 Zn2
SMILES	[C@H]12[C@@H]([N]3[Zn]45([N]1=Cc1c(c(cc(c1)Cl)CN(Cc1c6O[Zn]78([N](=Cc9c(c(cc(c9)Cl)CN(Cc9c(O5)c(C=3)cc(c9)Cl)CCc3ccccc3)[OH]8)[C@@H]3[C@@H]([N]7=Cc6cc(c1)Cl)CCCC3)[OH2])CCc1ccccc1)[OH]4)[OH2])CCCC2.N(=O)(=O)[O-].OCC.OCC.N(=O)(=O)[O-].OCC.OCC
Title of publication	Construction of Chiral [4 + 4] and [2 + 2] Schiff-Base Macrocyclic Zinc(II) Complexes Influenced by Counterions and Pendant Arms.
Authors of publication	Hu, Yong; Zhang, Lei; Chang, Fei-Fan; Zhao, Pei-Chen; Feng, Gen-Feng; Zhang, Kun; Huang, Wei
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	17
Pages of publication	8260 - 8262
a	14.8383 ± 0.001 Å
b	14.8383 ± 0.001 Å
c	33.384 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7350.3 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4348660.cif
233234	2019-11-23	cif/ Adding structures of 4348658, 4348659, 4348660, 4348661, 4348662 via cif-deposit CGI script.	4348660.cif