Crystallography Open Database

Information card for entry 1517004

Preview

Coordinates	1517004.cif

Structure parameters

Formula	C42 H38 N4 Ni
Calculated formula	C42 H38 N4 Ni
SMILES	[Ni]12(N(C(=Cc3[n]1cccc3)c1ccccc1)c1c(cccc1C)C)N(C(=Cc1[n]2cccc1)c1ccccc1)c1c(cccc1C)C
Title of publication	Structurally diverse pyridyl or quinolyl enolato/enamido metal complexes of Li, Zr, Fe, Co, Ni, Cu and Zn
Authors of publication	Markus Graser; Holger Kopacka; Klaus Wurst; Thomas Muller; Benno Bildstein
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	401
Pages of publication	38 - 49
a	10.2332 ± 0.0002 Å
b	16.385 ± 0.0003 Å
c	20.2217 ± 0.0003 Å
α	90°
β	91.977 ± 0.002°
γ	90°
Cell volume	3388.57 ± 0.1 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	4
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	0.0362
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1517004.cif
119872	2014-07-09	cif/ Adding structures of 1517004 via cif-deposit CGI script.	1517004.cif