Crystallography Open Database

Information card for entry 7208522

7208521 << 7208522 >> 7208523

Preview

Coordinates	7208522.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	AR-cc-2c-10 2,6-dibromo-3-aminopyrazine, F5-PhCOOH
Formula	C11 H4 Br2 F5 N3 O2
Calculated formula	C11 H4 Br2 F5 N3 O2
SMILES	Brc1c(ncc(Br)n1)N.c1(C(=O)O)c(F)c(F)c(F)c(F)c1F
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	15.5511 ± 0.0006 Å
b	5.8057 ± 0.0002 Å
c	16.0859 ± 0.0006 Å
α	90°
β	111.075 ± 0.001°
γ	90°
Cell volume	1355.17 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0319
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0577
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	7208522.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208522.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.	7208522.cif