Crystallography Open Database

Information card for entry 1516991

Preview

Coordinates	1516991.cif
External links	PubChem

Structure parameters

Formula	C21 H20 N2
Calculated formula	C21 H20 N2
SMILES	N(C(=C/c1ncccc1)\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	11.2144 ± 0.0004 Å
b	21.3255 ± 0.0009 Å
c	7.0455 ± 0.0002 Å
α	90°
β	93.732 ± 0.002°
γ	90°
Cell volume	1681.38 ± 0.1 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	3
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	0.0522
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516991.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.	1516991.cif
119859	2014-07-09	cif/ Adding structures of 1516991 via cif-deposit CGI script.	1516991.cif