Crystallography Open Database

Information card for entry 1512728

Preview

Coordinates	1512728.cif
External links	PubChem

Structure parameters

Formula	C40 H30 N6 O4 Zn2
Calculated formula	C40 H30 N6 O4 Zn2
SMILES	[Zn]123([O]4[Zn]5([O]1c1c(C=[N]3[C@H](c3[n]2cccc3)c2ccccc2)cccc1)([n]1ccccc1[C@H]([N]5=Cc1c4cccc1)c1ccccc1)N=C=O)N=C=O
Title of publication	Molecular structures of dinuclear zinc(II) complexes of chiral tridentate imine and amine ligands: Effect of ligand geometry on diastereoselectivity
Authors of publication	Himanshu Sekhar Jena; Vadivelu Manivannan
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	210 - 219
a	8.6555 ± 0.0004 Å
b	11.6319 ± 0.0006 Å
c	17.4024 ± 0.0009 Å
α	90°
β	94.858 ± 0.003°
γ	90°
Cell volume	1745.78 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0627
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512728.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512728.cif
90803	2013-11-18	cif/ Adding structures of 1512728 via cif-deposit CGI script.	1512728.cif