Crystallography Open Database

Information card for entry 4031161

Preview

Coordinates	4031161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 I N3
Calculated formula	C12 H8 I N3
SMILES	Ic1ccc2n(nc(n2)c2ccccc2)c1
Title of publication	I2/KI-Mediated Oxidative N-N Bond Formation for the Synthesis of 1,5-Fused 1,2,4-Triazoles from N-Aryl Amidines.
Authors of publication	Song, Lina; Tian, Xianhai; Lv, Zhigang; Li, Ertong; Wu, Jie; Liu, Yangxue; Yu, Wenquan; Chang, Junbiao
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	14
Pages of publication	7219 - 7225
a	5.7556 ± 0.0012 Å
b	9.6236 ± 0.0019 Å
c	20.198 ± 0.004 Å
α	90°
β	92.65 ± 0.03°
γ	90°
Cell volume	1117.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0877
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1941
Weighted residual factors for all reflections included in the refinement	0.2074
Goodness-of-fit parameter for all reflections included in the refinement	1.255
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031161.cif
152878	2015-08-05	cif/ Updating files of 4031161, 4031162 Original log message: Adding full bibliography for 4031161--4031162.cif.	4031161.cif
140546	2015-07-07	cif/ Adding structures of 4031161, 4031162 via cif-deposit CGI script.	4031161.cif