Crystallography Open Database

Information card for entry 1574548

Preview

Coordinates	1574548.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	'tyraminium barbitalate acetonitrile ⟨1^+^/1^-^/1⟩\́
Chemical name	2-(4-Hydroxyphenyl)ethanaminium 5,5-diethyl-2,4,6-trioxotetrahydro-2<i>H</i>-pyrimidin-1-ide monohydrate
Formula	C16.67 H24 N3.33 O4
Calculated formula	C16.6667 H24.0002 N3.33333 O4
Title of publication	Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective.
Authors of publication	Grabowski, Szymon; Nowakowska, Klaudia; Butkiewicz, Helena; Hoser, Anna; Wesełucha-Birczyńska, Aleksandra; Seidler, Tomasz; Moskal, Paulina; Gryl, Marlena
Journal of publication	IUCrJ
Year of publication	2025
Journal volume	12
Journal issue	3
a	17.23677 ± 0.00006 Å
b	17.23677 ± 0.00006 Å
c	62.5877 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	16103.9 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299443 (current)	2025-04-29	cif/ Adding structures of 1574545, 1574546, 1574547, 1574548 via cif-deposit CGI script.	1574548.cif