Crystallography Open Database

Information card for entry 1508476

Preview

Coordinates	1508476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 Br3 F6 N3 O4 S2
Calculated formula	C9 H6 Br3 F6 N3 O4 S2
SMILES	Brc1n(C)c(Br)[n+](c1Br)CC#C.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(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	7.5438 ± 0.0004 Å
b	8.6311 ± 0.0005 Å
c	15.9716 ± 0.0007 Å
α	75.02 ± 0.004°
β	87.083 ± 0.004°
γ	66.58 ± 0.005°
Cell volume	920.25 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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.	1508476.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508476.cif
69303	2012-12-08	cif/ Adding structures of 1508476 via cif-deposit CGI script.	1508476.cif