Crystallography Open Database

Information card for entry 2105053

Preview

Coordinates	2105053.cif
Original IUCr paper	HTML

Structure parameters

Formula	C6 H4 Br2 Cs2 O6
Calculated formula	C6 H4 Br2 Cs2 O6
SMILES	C1(=C(Br)C(=O)C([O-])=C(C1=O)Br)[O-].[Cs+].O.O.[Cs+]
Title of publication	Face-to-face stacking of quinoid rings of alkali salts of bromanilic acid
Authors of publication	Molčanov, Krešimir; Kojić-Prodić, Biserka
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	1
Pages of publication	57 - 65
a	4.338 ± 0.0001 Å
b	9.7036 ± 0.0003 Å
c	15.1253 ± 0.0005 Å
α	90°
β	95.793 ± 0.003°
γ	90°
Cell volume	633.44 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 3 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54179 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105053.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105053.cif
38253	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2105053, 2105054, 2105055, 2105056, 2105057, 2105058 via cif-deposit CGI script.	2105053.cif