Crystallography Open Database

Information card for entry 1512730

Preview

Coordinates	1512730.cif

Structure parameters

Formula	C34 H44 N12 O4 Zn2
Calculated formula	C34 H44 N12 O4 Zn2
SMILES	C(=O)N(C)C.[Zn]1([O](c2c(C[NH]3[C@H](C)c4[n]5cccc4)cccc2)[Zn]2345[O]1c1ccccc1C[NH]2[C@H](C)c1[n]4cccc1)(N=N#N)N=N#N.N(C)(C)C=O.C(=O)N(C)C.[Zn]1([O](c2c(C[NH]3[C@@H](C)c4[n]5cccc4)cccc2)[Zn]2345[O]1c1ccccc1C[NH]2[C@@H](C)c1[n]4cccc1)(N=N#N)N=N#N.N(C)(C)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	11.8857 ± 0.0009 Å
b	19.1656 ± 0.0014 Å
c	18.9389 ± 0.0012 Å
α	90°
β	116.113 ± 0.004°
γ	90°
Cell volume	3873.9 ± 0.5 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	0.0402
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176729 (current)	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.	1512730.cif
90805	2013-11-18	cif/ Adding structures of 1512730 via cif-deposit CGI script.	1512730.cif