Crystallography Open Database

Information card for entry 1517005

Preview

Coordinates	1517005.cif
External links	PubChem

Structure parameters

Formula	C48 H54 N4 Ni
Calculated formula	C48 H54 N4 Ni
SMILES	[Ni]12(N(C(=Cc3[n]1c1c(cc3)cccc1)C)c1c(cccc1C(C)C)C(C)C)N(C(=Cc1[n]2c2c(cc1)cccc2)C)c1c(cccc1C(C)C)C(C)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	10.7602 ± 0.0002 Å
b	11.3696 ± 0.0003 Å
c	18.8522 ± 0.0003 Å
α	83.913 ± 0.001°
β	86.422 ± 0.001°
γ	65.77 ± 0.001°
Cell volume	2090.87 ± 0.08 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1517005.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.	1517005.cif
119873	2014-07-09	cif/ Adding structures of 1517005 via cif-deposit CGI script.	1517005.cif