Crystallography Open Database

Information card for entry 7111032

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Structure parameters

Formula	C22 H16 N8 O2
Calculated formula	C22 H16 N8 O2
SMILES	O=N(=O)c1ccc(n2nc3c(n2)C(=NN(C3=Nc2ncccc2)C)c2ccccc2)cc1
Title of publication	An unexpected valence bond isomerization to the heteroaromatic ring system: [1,2,3]triazolo[4,5-d]pyridazine
Authors of publication	Kövér, Péter; Hajós, György; Riedl, Zsuzsanna; Párkányi, László; Kollenz, Gert
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	18
Pages of publication	1785
a	6.163 ± 0.001 Å
b	17.243 ± 0.004 Å
c	18.471 ± 0.001 Å
α	90°
β	92 ± 0.01°
γ	90°
Cell volume	1961.7 ± 0.6 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	0.1173
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	0.842
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111032.cif
180224	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10.	7111032.cif
96167	2014-01-28	cif/ Adding structures of 7111032 via cif-deposit CGI script.	7111032.cif