Crystallography Open Database

Information card for entry 7208519

7208518 << 7208519 >> 7208520

Preview

Coordinates	7208519.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	D5 2-aminopyrazine, HOOC-(CH2)6-COOH
Formula	C12 H19 N3 O4
Calculated formula	C12 H19 N3 O4
Title of publication	Exploring the structural landscape of 2-aminopyrazines via co-crystallizations
Authors of publication	Aakeröy, Christer B.; Chopade, Prashant D.; Ganser, Claudia; Rajbanshi, Arbin; Desper, John
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	18
Pages of publication	5845
a	7.7749 ± 0.0005 Å
b	9.8014 ± 0.0007 Å
c	9.2097 ± 0.0006 Å
α	90°
β	101.56 ± 0.003°
γ	90°
Cell volume	687.59 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180416 (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 7/20/85.	7208519.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208519.cif
66479	2012-09-11	cif/ Adding structures of 7208513, 7208514, 7208515, 7208516, 7208517, 7208518, 7208519, 7208520, 7208521, 7208522, 7208523, 7208524 via cif-deposit CGI script.	7208519.cif