Crystallography Open Database

Information card for entry 8000242

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Structure parameters

Formula	C9 H8 N6 O
Calculated formula	C9 H8 N6 O
SMILES	n12cncc2n2c(ncc2)n2c1ncc2.O
Title of publication	H-aggregates Granting Crystallization Induced Emissive Behavior and Ultralong Phosphorescence from a Pure Organic Molecule.
Authors of publication	Lucenti, Elena; Forni, Alessandra; Botta, Chiara; Carlucci, Lucia; Giannini, Clelia; Marinotto, Daniele; Previtali, Andrea; Righetto, Stefania; Cariati, Elena
Journal of publication	The journal of physical chemistry letters
Year of publication	2017
Pages of publication	1894
a	4.647 ± 0.0007 Å
b	18.557 ± 0.003 Å
c	11.518 ± 0.0017 Å
α	90°
β	91.618 ± 0.002°
γ	90°
Cell volume	992.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1643
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8000242.cif
195426	2017-04-14	cif/ Adding structures of 8000242 via cif-deposit CGI script.	8000242.cif