Crystallography Open Database

Information card for entry 4515114

Preview

Coordinates	4515114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N14 Ni O6
Calculated formula	C16 H16 N14 Ni O6
SMILES	c1cccc2c3[n](c(nc(n3)N)N)[Ni]3([n]12)(ON(=O)=O)([n]1ccccc1c1[n]3c(nc(n1)N)N)ON(=O)=O
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	39.702 ± 0.002 Å
b	8.8392 ± 0.0004 Å
c	11.9162 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4181.8 ± 0.4 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	0.0615
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
220231 (current)	2019-10-28	cif/ Adding structures of 4515114 via cif-deposit CGI script.	4515114.cif