Crystallography Open Database

Information card for entry 7240969

Preview

Coordinates	7240969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N4
Calculated formula	C18 H13 N4
SMILES	N1([N]C(=Nc2c1cccc2)c1ccccc1)c1ncccc1
Title of publication	Polymorphism in a π Stacked Blatter Radical: Structures and Magnetic Properties of 3-(Phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl
Authors of publication	Constantinides, Christos P.; Lawson, Daniel B.; Zissimou, Georgia; Berezin, Andrey; Mailman, Aaron M.; Manoli, Maria; Kourtellaris, Andreas; Leitus, Gregory; Clerac, Rodolphe; Tuononen, Heikki M.; Koutentis, Panayiotis Andreas
Journal of publication	CrystEngComm
Year of publication	2020
a	19.7893 ± 0.0009 Å
b	3.7682 ± 0.0001 Å
c	19.7322 ± 0.0008 Å
α	90°
β	114.594 ± 0.005°
γ	90°
Cell volume	1337.94 ± 0.1 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	3
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	0.0493
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
254718 (current)	2020-08-01	cif/ Adding structures of 7240968, 7240969 via cif-deposit CGI script.	7240969.cif