Crystallography Open Database

Information card for entry 4336709

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Structure parameters

Formula	C42 H34 N6 O3 Zn
Calculated formula	C42 H34 N6 O3 Zn
Title of publication	Molecular and Electronic Structures of Complexes Containing 1-(2-pyridylazo)-2-phenanthrol (PAPL): Revisiting a Redox-Active Ligand
Authors of publication	Natasha Van Damme; Alan J. Lough; Serge I. Gorelsky; Martin T. Lemaire
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13021 - 13028
a	13.1546 ± 0.0012 Å
b	22.634 ± 0.002 Å
c	13.0599 ± 0.0011 Å
α	90°
β	119.539 ± 0.003°
γ	90°
Cell volume	3383 ± 0.5 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	5
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	0.0381
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336709.cif
179470	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336709.cif
102726	2014-02-22	cif/ Adding structures of 4336709 via cif-deposit CGI script.	4336709.cif