Crystallography Open Database

Information card for entry 7208191

7208190 << 7208191 >> 7208192

Preview

Coordinates	7208191.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrazine:terephthalic acid cocrystal
Chemical name	pyrazine:terephthalic acid cocrystal
Formula	C12 H10 N2 O4
Calculated formula	C12 H10 N2 O4
SMILES	C(=O)(c1ccc(C(=O)O)cc1)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	3.81056 ± 0.0001 Å
b	7.07204 ± 0.00032 Å
c	11.50344 ± 0.00044 Å
α	94.9505 ± 0.0015°
β	93.5324 ± 0.002°
γ	115.275 ± 0.0018°
Cell volume	277.604 ± 0.019 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor R(I) for significantly intense reflections	0.016
Goodness-of-fit parameter for all reflections	2.445
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
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.	7208191.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208191.cif
64215	2012-08-11	cif/ Adding structures of 7208188, 7208189, 7208190, 7208191 via cif-deposit CGI script.	7208191.cif