Crystallography Open Database

Information card for entry 7227234

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Structure parameters

Formula	C18 H32 N8 O2
Calculated formula	C18 H32 N8 O2
SMILES	c1(=O)c2c(c(=O)c3c1nn[n-]3)nn[n-]2.C(C)(C)[NH2+]C(C)C.C(C)(C)[NH2+]C(C)C
Title of publication	Electronic and crystal structures of 1,2,3-triazole-fused p-benzoquinone derivatives
Authors of publication	Sato, M.; Takeda, T.; Hoshino, N.; Akutagawa, T.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	910
a	7.5718 ± 0.0003 Å
b	8.46267 ± 0.00018 Å
c	8.7904 ± 0.0002 Å
α	102.057 ± 0.0014°
β	102.489 ± 0.0018°
γ	101.212 ± 0.0018°
Cell volume	520.6 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227234.cif
193760	2017-03-05	cif/ Updating files of 7227231, 7227232, 7227233, 7227234, 7227235, 7227236, 7227237, 7227238 Original log message: Adding full bibliography for 7227231--7227238.cif.	7227234.cif
188965	2016-12-06	cif/ Adding structures of 7227231, 7227232, 7227233, 7227234, 7227235, 7227236, 7227237, 7227238 via cif-deposit CGI script.	7227234.cif