Crystallography Open Database

Information card for entry 8106872

Preview

Coordinates	8106872.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(pyrazinecarboxylicacid)-<i>ortho</i>-phenylenediamide
Chemical name	1,2-bis(2-pyrazinecarboxamido)-benzene
Formula	C16 H12 N6 O2
Calculated formula	C16 H12 N6 O2
SMILES	O=C(Nc1ccccc1NC(=O)c1nccnc1)c1nccnc1
Title of publication	The crystal structure of 1,2-bis(2-pyrazinecarboxamido)-benzene, C16H12N6O2
Authors of publication	Habarurema, Gratien; Gerber, Thomas I. A.; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	347 - 349
a	11.2912 ± 0.0009 Å
b	9.4979 ± 0.0006 Å
c	14.5778 ± 0.001 Å
α	90°
β	109.955 ± 0.003°
γ	90°
Cell volume	1469.5 ± 0.18 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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 for all reflections	0.0743
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
281729 (current)	2023-03-08	cif/ Adding structures of 8106872 via cif-deposit CGI script.	8106872.cif