Crystallography Open Database

Information card for entry 7208190

7208189 << 7208190 >> 7208191

Preview

Coordinates	7208190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 N2 O4
Calculated formula	C8 H10 N2 O4
SMILES	C(=O)(CCC(=O)O)O.n1ccncc1
Title of publication	Mechanochemical synthesis of pyrazine:dicarboxylic acid cocrystals and a study of dissociation by quantitative phase analysis
Authors of publication	Arhangelskis, Mihails; Lloyd, Gareth O.; Jones, William
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	5203
a	8.5311 ± 0.0004 Å
b	5.1286 ± 0.0002 Å
c	10.2947 ± 0.0005 Å
α	90°
β	103.012 ± 0.005°
γ	90°
Cell volume	438.85 ± 0.04 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0529
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180412 (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 7/20/81.	7208190.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208190.cif
64215	2012-08-11	cif/ Adding structures of 7208188, 7208189, 7208190, 7208191 via cif-deposit CGI script.	7208190.cif