Crystallography Open Database

Information card for entry 7208516

7208515 << 7208516 >> 7208517

Preview

Coordinates	7208516.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	D3 2-aminopyrazine, HOOC-(CH2)2-COOH
Formula	C12 H16 N6 O4
Calculated formula	C12 H16 N6 O4
SMILES	c1(cnccn1)N.C(=O)(CCC(=O)O)O.c1(cnccn1)N
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	5.3982 ± 0.0009 Å
b	19.505 ± 0.003 Å
c	6.9524 ± 0.0012 Å
α	90°
β	104.487 ± 0.01°
γ	90°
Cell volume	708.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.2198
Residual factor for significantly intense reflections	0.1548
Weighted residual factors for significantly intense reflections	0.2756
Weighted residual factors for all reflections included in the refinement	0.2946
Goodness-of-fit parameter for all reflections included in the refinement	1.486
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
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.	7208516.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208516.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.	7208516.cif