Crystallography Open Database

Information card for entry 4029898

Preview

Coordinates	4029898.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2,4,5-tetrazine-3,6dicarboxamide
Formula	C4 H4 N6 O2
Calculated formula	C4 H4 N6 O2
SMILES	c1(C(=O)N)nnc(C(=O)N)nn1
Title of publication	Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors.
Authors of publication	Vo, Hoa-Lan; Arthur, Jordan L.; Capdevila-Cortada, Marçal; Lapidus, Saul H.; Stephens, Peter W.; Novoa, Juan J.; Arif, Atta M.; Nagi, Ramneet K.; Bartl, Michael H.; Miller, Joel S.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	17
Pages of publication	8189 - 8201
a	9.1187 ± 0.0003 Å
b	5.06264 ± 0.00019 Å
c	6.6952 ± 0.0003 Å
α	90°
β	91.508 ± 0.003°
γ	90°
Cell volume	308.97 ± 0.02 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor R(I) for significantly intense reflections	0.048
Goodness-of-fit parameter for all reflections	2.223
Method of determination	powder diffraction
Diffraction radiation wavelength	0.69998 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178477 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/98.	4029898.cif
124733	2014-10-06	cif/ Updating files of 4029897, 4029898 Original log message: Adding full bibliography for 4029897--4029898.cif.	4029898.cif
122548	2014-08-27	cif/ Adding structures of 4029897, 4029898 via cif-deposit CGI script.	4029898.cif