Crystallography Open Database

Information card for entry 1517002

Preview

Coordinates	1517002.cif

Structure parameters

Formula	C42 H38 Fe N4
Calculated formula	C42 H38 Fe N4
SMILES	[Fe]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	10.2774 ± 0.0001 Å
b	16.3353 ± 0.0002 Å
c	20.2966 ± 0.0003 Å
α	90°
β	92.231 ± 0.001°
γ	90°
Cell volume	3404.9 ± 0.07 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	0.0363
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1517002.cif
119870	2014-07-09	cif/ Adding structures of 1517002 via cif-deposit CGI script.	1517002.cif