Crystallography Open Database

Information card for entry 1516851

Preview

Coordinates	1516851.cif

Structure parameters

Formula	C29 H27 N5 Ni O2
Calculated formula	C29 H27 N5 Ni O2
SMILES	[Ni]123N4c5c(N1C(=CC(=[N]3CCC[N]2=C(C=C4c1ccccc1)C)C)c1ccccc1)cc(N(=O)=O)cc5
Title of publication	Template synthesis and X-ray crystal structures of 15-membered unsymmetric monobenzotetraazaannulene nickel(II) complexes
Authors of publication	Eunhee Kim; Hyosun Lee
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	399
Pages of publication	62 - 66
a	10.2389 ± 0.0006 Å
b	11.0827 ± 0.0006 Å
c	12.345 ± 0.0007 Å
α	74.284 ± 0.001°
β	67.297 ± 0.001°
γ	79.33 ± 0.001°
Cell volume	1238.86 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1516851.cif
119546	2014-07-07	cif/ Adding structures of 1516851 via cif-deposit CGI script.	1516851.cif