Crystallography Open Database

Information card for entry 2311581

Preview

Coordinates	2311581.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium 4-methylbenzenesulfonate
Formula	C16 H17 N5 O3 S
Calculated formula	C16 H17 N5 O3 S
SMILES	S(=O)(=O)([O-])c1ccc(C)cc1.n1c(N)nc(N)[nH+]c1c1ccccc1
Title of publication	Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl-benzene-sulfonate.
Authors of publication	Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Jose Kavitha, Savaridasson
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 8
Pages of publication	1159 - 1162
a	11.006 ± 0.0006 Å
b	20.7269 ± 0.0011 Å
c	7.6213 ± 0.0004 Å
α	90°
β	97.468 ± 0.002°
γ	90°
Cell volume	1723.83 ± 0.16 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0661
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
246000 (current)	2019-12-25	cif/ Adding structures of 2311581 via cif-deposit CGI script.	2311581.cif