Crystallography Open Database

Information card for entry 1558276

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Structure parameters

Chemical name	3-(pyridin-2-yl)triimidazo[1,2-a:1',2'-c:1'',2''-e][1,3,5]triazine
Formula	C14 H9 N7
Calculated formula	C14 H9 N7
SMILES	n1cc(n2c3nccn3c3nccn3c12)c1ncccc1
Title of publication	Unravelling the intricated photophysical behavior of 3-(pyridin-2-yl)triimidazotriazine AIE and RTP polymorphs
Authors of publication	Cariati, Elena; Lucenti, Elena; Forni, Alessandra; Previtali, Andrea; Marinotto, Daniele; Malpicci, Daniele; Righetto, Stefania; Giannini, Clelia; Virgili, Tersilla; Kabacinski, Piotr; Ganzer, Lucia; Giovanella, Umberto; Botta, Chiara
Journal of publication	Chemical Science
Year of publication	2020
a	33.189 ± 0.008 Å
b	10.162 ± 0.003 Å
c	7.2434 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2443 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558276.cif
253053	2020-06-10	cif/ Adding structures of 1558276, 1558277, 1558278 via cif-deposit CGI script.	1558276.cif