Crystallography Open Database

Information card for entry 4338502

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Coordinates	4338502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H26 Br4 Hg N8 O3
Calculated formula	C11 H28 Br4 Hg N8 O4
SMILES	[Hg](Br)(Br)([Br-])[Br-].n1c(n(C)c(=O)c(N=O)c1N)NCCN(CC[NH3+])CC[NH3+].O.O
Title of publication	Binding and removal of sulfate, phosphate, arsenate, tetrachloromercurate, and chromate in aqueous solution by means of an activated carbon functionalized with a pyrimidine-based anion receptor (HL). Crystal structures of [H3L(HgCl4)]·H2O and [H3L(HgBr4)]·H2O showing anion-π interactions.
Authors of publication	Arranz, Paloma; Bianchi, Antonio; Cuesta, Rafael; Giorgi, Claudia; Godino, M. Luz; Gutiérrez, M D; López, Rafael; Santiago, Antonio
Journal of publication	Inorganic chemistry
Year of publication	2010
Journal volume	49
Journal issue	20
Pages of publication	9321 - 9332
a	7.9806 ± 0.0008 Å
b	8.9571 ± 0.0009 Å
c	17.1458 ± 0.0017 Å
α	85.987 ± 0.002°
β	81.764 ± 0.002°
γ	82.079 ± 0.002°
Cell volume	1199.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179488 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/85.	4338502.cif
114483	2014-05-24	cif/ Adding structures of 4338502 via cif-deposit CGI script.	4338502.cif