Crystallography Open Database

Information card for entry 4327747

Preview

Coordinates	4327747.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C3mim][HgBr3]
Chemical name	1-propyl-3-methylimidazolium trisbromidomercurate(II)
Formula	C14 H26 Br6 Hg2 N4
Calculated formula	C14 H26 Br6 Hg2 N4
SMILES	CCCn1cc[n+](c1)C.[Br]1[Hg](Br)([Br][Hg]1(Br)Br)Br.CCCn1cc[n+](c1)C
Title of publication	Mercuric Ionic Liquids: [Cnmim][HgX3], Where n = 3, 4 and X = Cl, Br
Authors of publication	Bert Mallick; Andreas Metlen; Mark Nieuwenhuyzen; Robin D. Rogers; Anja-Verena Mudring
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	193 - 200
a	10.2043 ± 0.001 Å
b	10.7332 ± 0.0013 Å
c	14.5796 ± 0.0016 Å
α	90°
β	122.472 ± 0.007°
γ	90°
Cell volume	1347.2 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.0453
Goodness-of-fit parameter for all reflections included in the refinement	0.857
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
271475 (current)	2021-12-16	cif/4: Fixing some Z values and formulae	4327747.cif
179380	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/77.	4327747.cif
76669	2013-03-21	cif/ Adding structures of 4327747 via cif-deposit CGI script.	4327747.cif