Crystallography Open Database

Information card for entry 1516989

Preview

Coordinates	1516989.cif

Structure parameters

Formula	C12 H13 N O2
Calculated formula	C12 H13 N O2
SMILES	O=C(C=c1[nH]c2c(cc1)cccc2)C.O
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	4.5421 ± 0.0002 Å
b	12.455 ± 0.0007 Å
c	18.85 ± 0.0009 Å
α	90°
β	90.625 ± 0.003°
γ	90°
Cell volume	1066.32 ± 0.09 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1516989.cif
119857	2014-07-09	cif/ Adding structures of 1516989 via cif-deposit CGI script.	1516989.cif