Crystallography Open Database

Information card for entry 7242665

Preview

Coordinates	7242665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 N6 O3
Calculated formula	C9 H10 N6 O3
SMILES	c1ccc(cc1)c1[nH+]c(nc(n1)N)N.N(=O)(=O)[O-]
Title of publication	2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions
Authors of publication	Caimac, Nicoleta; Melnic, Elena; Chisca, Diana; Fonari, Marina S.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	17
Pages of publication	3099 - 3108
a	10.2977 ± 0.0007 Å
b	17.1374 ± 0.0012 Å
c	25.7887 ± 0.0018 Å
α	85.798 ± 0.006°
β	85.562 ± 0.006°
γ	77.91 ± 0.006°
Cell volume	4429.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2402
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	0.871
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
265941 (current)	2021-06-05	cif/ Updating files of 7242665 Original log message: Adding full bibliography for 7242665.cif.	7242665.cif
264261	2021-04-17	cif/ Adding structures of 7242665 via cif-deposit CGI script.	7242665.cif