Crystallography Open Database

Information card for entry 1516850

Preview

Coordinates	1516850.cif

Structure parameters

Formula	C31 H32 N4 Ni
Calculated formula	C31 H32 N4 Ni
SMILES	c12cc(C)c(cc1[N]1=C(C=C(N3[Ni]41N2C(=CC(=[N]4CCC3)C)c1ccccc1)C)c1ccccc1)C
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	9.5642 ± 0.0007 Å
b	12.4445 ± 0.0009 Å
c	12.6253 ± 0.001 Å
α	104.502 ± 0.001°
β	99.804 ± 0.001°
γ	111.822 ± 0.001°
Cell volume	1291.28 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1516850.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.	1516850.cif
119545	2014-07-07	cif/ Adding structures of 1516850 via cif-deposit CGI script.	1516850.cif