Crystallography Open Database

Information card for entry 7208514

7208513 << 7208514 >> 7208515

Preview

Coordinates	7208514.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	P54 2-aminopyrazine, 3,5-(NO2)2-PhCOOH
Formula	C11 H9 N5 O6
Calculated formula	C11 H9 N5 O6
SMILES	[nH+]1c(N)cncc1.c1(C(=O)[O-])cc(N(=O)=O)cc(N(=O)=O)c1
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	7.6755 ± 0.0011 Å
b	8.8822 ± 0.0011 Å
c	9.6107 ± 0.0015 Å
α	84.645 ± 0.01°
β	82.063 ± 0.011°
γ	74.877 ± 0.01°
Cell volume	625.34 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 for all reflections	0.2102
Residual factor for significantly intense reflections	0.0989
Weighted residual factors for significantly intense reflections	0.2664
Weighted residual factors for all reflections included in the refinement	0.3508
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	7208514.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208514.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.	7208514.cif