Crystallography Open Database

Information card for entry 4515113

Preview

Coordinates	4515113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cu N14 O6
Calculated formula	C16 H16 Cu N14 O6
SMILES	[Cu]12([n]3ccccc3c3[n]1c(nc(n3)N)N)[n]1ccccc1c1[n]2c(nc(n1)N)N.O=N(=O)[O-].O=N(=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	15.284 ± 0.0011 Å
b	9.036 ± 0.0007 Å
c	16.0867 ± 0.0011 Å
α	90°
β	105.075 ± 0.003°
γ	90°
Cell volume	2145.2 ± 0.3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0758
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.1834
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
220230 (current)	2019-10-28	cif/ Adding structures of 4515113 via cif-deposit CGI script.	4515113.cif