Crystallography Open Database

Information card for entry 4103001

Preview

Coordinates	4103001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 N8
Calculated formula	C4 H4 N8
SMILES	c1cn(nn1)/N=N/n1ccnn1
Title of publication	1,1'-Azobis-1,2,3-triazole: A High-Nitrogen Compound with Stable N8Structure and Photochromism
Authors of publication	Yu-Chuan Li; Cai Qi; Sheng-Hua Li; Hui-Juan Zhang; Cheng-Hui Sun; Yong-Zhong Yu; Si-Ping Pang
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	12172 - 12173
a	7.488 ± 0.005 Å
b	5.266 ± 0.002 Å
c	9.131 ± 0.006 Å
α	90°
β	112.604 ± 0.008°
γ	90°
Cell volume	332.4 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
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	0.0365
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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