Crystallography Open Database

Information card for entry 4033861

Preview

Coordinates	4033861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 N6
Calculated formula	C10 H8 N6
SMILES	c1(cn(nn1)n1ccnn1)c1ccccc1
Title of publication	Strategy for Extending the Nitrogen Chain: The Bis(1,2,3-triazole) Formation Reaction from Tosylhydrazones and <i>N</i>-Amino Azole.
Authors of publication	Yang, Hongwei; Huang, Liping; Xu, Minxian; Tang, Yongxing; Wang, Bohan; Cheng, Guangbin
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	10629 - 10634
a	5.5409 ± 0.0006 Å
b	8.9312 ± 0.0011 Å
c	10.2919 ± 0.0013 Å
α	90°
β	93.877 ± 0.005°
γ	90°
Cell volume	508.15 ± 0.11 Å³
Cell temperature	172 ± 2 K
Ambient diffraction temperature	172 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
222438 (current)	2019-11-04	cif/ Adding structures of 4033861 via cif-deposit CGI script.	4033861.cif