Crystallography Open Database

Information card for entry 4512828

Preview

Coordinates	4512828.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dibromoimidazole
Chemical name	4,5-dibromo-1H-imidazole
Formula	C3 H2 Br2 N2
Calculated formula	C3 H2 Br2 N2
SMILES	Brc1[nH]cnc1Br
Title of publication	Halogen and Hydrogen Bond Architectures in Switchable Chains of Di- and Trihaloimidazoles
Authors of publication	Andrzejewski, Michał; Marciniak, Jędrzej; Rajewski, Kacper W.; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	4
Pages of publication	1658
a	6.8566 ± 0.0004 Å
b	6.8566 ± 0.0004 Å
c	25.535 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1200.48 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.2279
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.2121
Goodness-of-fit parameter for all reflections included in the refinement	0.888
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
179676 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28.	4512828.cif
134730	2015-04-04	cif/ Updating files of 4512828, 4512829, 4512830, 4512831, 4512832, 4512833 Original log message: Adding full bibliography for 4512828--4512833.cif.	4512828.cif
133586	2015-03-07	cif/ Adding structures of 4512828, 4512829, 4512830, 4512831, 4512832, 4512833 via cif-deposit CGI script.	4512828.cif