Crystallography Open Database

Information card for entry 4515112

Preview

Coordinates	4515112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Co N14 O6
Calculated formula	C16 H16 Co N14 O6
SMILES	c1cccc2c3[n]([Co]4([n]12)(ON(=O)=O)([n]1ccccc1c1[n]4c(nc(n1)N)N)ON(=O)=O)c(nc(n3)N)N
Title of publication	Programmed Molecular Construction: Driving the Self-Assembly by Coordination and Hydrogen Bonds Using 6-(Pyridin-2-yl)-1,3,5-triazine-2,4-diamine with M(NO<sub>3</sub>)<sub>2</sub> Salts.
Authors of publication	Rajak, Sanil; Mohan, Midhun; A Tremblay, Alexandre; Maris, Thierry; Leal do Santos, Silvano; Venancio, Everaldo Carlos; Ferreira Santos, Sydney; Duong, Adam
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	2708 - 2718
a	39.7847 ± 0.0019 Å
b	8.9349 ± 0.0004 Å
c	11.8029 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4195.6 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220229 (current)	2019-10-28	cif/ Adding structures of 4515112 via cif-deposit CGI script.	4515112.cif