Crystallography Open Database

Information card for entry 1508473

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Structure parameters

Formula	C6 H3 Br3 N2
Calculated formula	C6 H3 Br3 N2
SMILES	Brc1nc(Br)n(c1Br)CC#C
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	7.1109 ± 0.0002 Å
b	7.8014 ± 0.0002 Å
c	15.6397 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	867.61 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P b c 21
Hall space group symbol	P 2c -2b
Residual factor for all reflections	0.0205
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0421
Weighted residual factors for all reflections included in the refinement	0.0427
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508473.cif
176729	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.	1508473.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508473.cif
69300	2012-12-08	cif/ Adding structures of 1508473 via cif-deposit CGI script.	1508473.cif