Crystallography Open Database

Information card for entry 1508474

Preview

Coordinates	1508474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 Br3 F6 N2 P
Calculated formula	C8 H8 Br3 F6 N2 P
SMILES	Brc1[n+](c(Br)n(CC)c1Br)CC#C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Halogen Interactions in 2,4,5-Tribromoimidazolium Salts
Authors of publication	Froschauer, Carmen; Kahlenberg, Volker; Laus, Gerhard; Schottenberger, Herwig
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	1017 - 1033
a	8.2368 ± 0.0005 Å
b	13.4522 ± 0.0008 Å
c	13.6605 ± 0.0006 Å
α	92.476 ± 0.004°
β	100.965 ± 0.004°
γ	92.884 ± 0.005°
Cell volume	1481.96 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508474.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508474.cif
69301	2012-12-08	cif/ Adding structures of 1508474 via cif-deposit CGI script.	1508474.cif