Crystallography Open Database

Information card for entry 1516993

Preview

Coordinates	1516993.cif
External links	PubChem

Structure parameters

Formula	C29.5 H31 Cl N2
Calculated formula	C29.5 H31 Cl N2
SMILES	N(\C(=C/c1nc2ccccc2cc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
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	11.3408 ± 0.0005 Å
b	18.7613 ± 0.0008 Å
c	12.489 ± 0.0003 Å
α	90°
β	105.247 ± 0.002°
γ	90°
Cell volume	2563.73 ± 0.17 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	0.0716
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516993.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516993.cif
119861	2014-07-09	cif/ Adding structures of 1516993 via cif-deposit CGI script.	1516993.cif