Crystallography Open Database

Information card for entry 2311335

Preview

Coordinates	2311335.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Amino-5-fluoro-1,2-dihydropyrimidin-2-one‒1,3,5-triazine-2,4,6-triamine (4/1)
Formula	C19 H22 F4 N18 O4
Calculated formula	C19 H22 F4 N18 O4
SMILES	c1(nc(N)nc(n1)N)N.c1(=O)[nH]cc(c(n1)N)F.c1(c(c[nH]c(=O)n1)F)N.O=c1nc(N)c(c[nH]1)F.O=c1nc(N)c(c[nH]1)F
Title of publication	Hydrogen-bonding patterns in 5-fluoro-cytosine-melamine co-crystal (4/1).
Authors of publication	Mohana, Marimuthu; Muthiah, Packianathan Thomas; Sanjeewa, Liurukara D.; McMillen, Colin D.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2016
Journal volume	72
Journal issue	Pt 4
Pages of publication	552 - 555
a	18.343 ± 0.004 Å
b	7.9591 ± 0.0016 Å
c	19.68 ± 0.004 Å
α	90°
β	114.65 ± 0.03°
γ	90°
Cell volume	2611.3 ± 1.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
245803 (current)	2019-12-25	cif/ Adding structures of 2311335 via cif-deposit CGI script.	2311335.cif