Crystallography Open Database

Information card for entry 1508472

Preview

Coordinates	1508472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 B Br3 F4 N2
Calculated formula	C7 H8 B Br3 F4 N2
SMILES	Brc1[n+](c(Br)n(C)c1Br)CC=C.[B](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	23.6138 ± 0.0003 Å
b	23.6138 ± 0.0003 Å
c	18.8371 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	10503.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	1508472.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508472.cif
69299	2012-12-08	cif/ Adding structures of 1508472 via cif-deposit CGI script.	1508472.cif