Crystallography Open Database

Information card for entry 4501218

Preview

Coordinates	4501218.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-11e 2-amino-5-bromopyrazine, 1,4-diiodotetrafluorobenzene
Formula	C14 H8 Br2 F4 I2 N6
Calculated formula	C14 H8 Br2 F4 I2 N6
SMILES	Ic1c(F)c(c(I)c(c1F)F)F.Brc1cnc(cn1)N.Brc1cnc(cn1)N
Title of publication	Avoiding “Synthon Crossover” in Crystal Engineering with Halogen Bonds and Hydrogen Bonds
Authors of publication	Aakeröy, Christer B.; Chopade, Prashant D.; Desper, John
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5333
a	5.6316 ± 0.0006 Å
b	8.1219 ± 0.0009 Å
c	21.226 ± 0.002 Å
α	90°
β	93.035 ± 0.004°
γ	90°
Cell volume	969.5 ± 0.17 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	0.0347
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179543 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12.	4501218.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501218.cif
34816	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501217, 4501218, 4501219 via cif-deposit CGI script.	4501218.cif