Crystallography Open Database

Information card for entry 4033859

Preview

Coordinates	4033859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N6 O2 S
Calculated formula	C11 H12 N6 O2 S
SMILES	C(/C=N/n1ccnn1)=N\NS(=O)(=O)c1ccc(cc1)C
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	13.2992 ± 0.0009 Å
b	9.3014 ± 0.0006 Å
c	11.1624 ± 0.0007 Å
α	90°
β	107.772 ± 0.003°
γ	90°
Cell volume	1314.91 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0604
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
222436 (current)	2019-11-04	cif/ Adding structures of 4033859 via cif-deposit CGI script.	4033859.cif