Crystallography Open Database

Information card for entry 1550522

Preview

Coordinates	1550522.cif
Original IUCr paper	HTML

Structure parameters

Common name	tyraminium violurate
Formula	C12 H14 N4 O5
Calculated formula	C12 H14 N4 O5
SMILES	O=C1NC(=O)C(=C([O-])N1)N=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	13.2706 ± 0.0012 Å
b	7.651 ± 0.0003 Å
c	13.1269 ± 0.0009 Å
α	90°
β	102.097 ± 0.008°
γ	90°
Cell volume	1303.22 ± 0.16 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 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	0.124
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.2102
Weighted residual factors for all reflections included in the refinement	0.2533
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1550522.cif