Crystallography Open Database

Information card for entry 1550521

Preview

Coordinates	1550521.cif
Original IUCr paper	HTML

Structure parameters

Common name	tyraminium violurate
Chemical name	'2-(4-hydroxyphenyl)ethanaminium [(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)amino]oxidanide'
Formula	C12 H14 N4 O5
Calculated formula	C12 H14 N4 O5
SMILES	O=C1NC(=O)NC([O-])=C1N=O.Oc1ccc(cc1)CC[NH3+]
Title of publication	Origin of chromic effects and crystal-to-crystal phase transition in the polymorphs of tyraminium violurate
Authors of publication	Gryl, Marlena; Rydz, Agnieszka; Wojnarska, Joanna; Krawczuk, Anna; Kozieł, Marcin; Seidler, Tomasz; Ostrowska, Katarzyna; Marzec, Monika; Stadnicka, Katarzyna Marta
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	2
a	6.8711 ± 0.0013 Å
b	15.119 ± 0.002 Å
c	11.884 ± 0.002 Å
α	90°
β	91.858 ± 0.016°
γ	90°
Cell volume	1233.9 ± 0.4 Å³
Cell temperature	130 ± 1 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	4
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	0.1865
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	0.875
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
213314 (current)	2019-01-25	cif/ Adding structures of 1550520, 1550521, 1550522 via cif-deposit CGI script.	1550521.cif