Crystallography Open Database

Information card for entry 7208071

7208070 << 7208071 >> 7208072

Preview

Coordinates	7208071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14 N4
Calculated formula	C6 H14 N4
SMILES	CN(C)/C=N/N=C/N(C)C
Title of publication	Reaction of aminobenzoate esters with N,N′-dimethylformamide azine dihydrochloride: crucial influence of intramolecular hydrogen bonding for the formation of 1,2,4-triazoles
Authors of publication	Railliet, Antoine P.; Safin, Damir A.; Robeyns, Koen; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	14
Pages of publication	4812
a	10.674 ± 0.002 Å
b	10.9232 ± 0.0013 Å
c	8.796 ± 0.002 Å
α	90°
β	125.04 ± 0.03°
γ	90°
Cell volume	839.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
180411 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/80.	7208071.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208071.cif
62785	2012-07-09	cif/ Adding structures of 7208071, 7208072, 7208073 via cif-deposit CGI script.	7208071.cif