Crystallography Open Database

Information card for entry 7227233

Preview

Coordinates	7227233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 N6 O4
Calculated formula	C6 H4 N6 O4
SMILES	C1(=O)c2n[nH]nc2C(=O)c2c1n[nH]n2.O.O
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	3.68405 ± 0.00013 Å
b	13.8967 ± 0.0004 Å
c	8.7734 ± 0.0003 Å
α	90°
β	101.475 ± 0.002°
γ	90°
Cell volume	440.19 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0717
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1878
Weighted residual factors for all reflections included in the refinement	0.1943
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
193760 (current)	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.	7227233.cif
188965	2016-12-06	cif/ Adding structures of 7227231, 7227232, 7227233, 7227234, 7227235, 7227236, 7227237, 7227238 via cif-deposit CGI script.	7227233.cif