Crystallography Open Database

Information card for entry 7218238

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Structure parameters

Formula	C23 H24 N6 O
Calculated formula	C23 H24 N6 O
SMILES	c1([O-])nnc(c2n(cc[n+]2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)nn1
Title of publication	Out of cross-conjugation: The unexpected structure of tetrazinones
Authors of publication	Benyei, Attila; Stirling, Andras; Bostai, Beatrix; Lőrincz, Krisztián; Kotschy, Andras
Journal of publication	RSC Adv.
Year of publication	2014
a	11.7079 ± 0.001 Å
b	15.3735 ± 0.001 Å
c	11.8425 ± 0.001 Å
α	90°
β	90.763 ± 0.01°
γ	90°
Cell volume	2131.4 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1201
Residual factor for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.2431
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218238.cif
180513	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/82.	7218238.cif
124150	2014-09-24	cif/ Adding structures of 7218237, 7218238, 7218239, 7218240, 7218241 via cif-deposit CGI script.	7218238.cif