Crystallography Open Database

Information card for entry 2238941

Preview

Coordinates	2238941.cif
Original IUCr paper	HTML

Structure parameters

Common name	caesium 2,3,6-trichlorophenylacetate monohydrate
Chemical name	Poly[μ-aqua-μ~5~-[2-(2,3,6-trichlorophenyl)acetato]-caesium]
Formula	C8 H6 Cl3 Cs O3
Calculated formula	C8 H6 Cl3 Cs O3
SMILES	[Cs+].Clc1c(c(Cl)ccc1Cl)CC(=O)[O-].O
Title of publication	Poly[μ-aqua-μ~5~-[2-(2,3,6-trichlorophenyl)acetato]-caesium]
Authors of publication	Smith, Graham
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m628
a	17.0606 ± 0.0012 Å
b	4.9834 ± 0.0003 Å
c	13.9283 ± 0.001 Å
α	90°
β	98.127 ± 0.006°
γ	90°
Cell volume	1172.29 ± 0.14 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.0629
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238941.cif
92382	2014-01-12	cif/ Adding structures of 2238941 via cif-deposit CGI script.	2238941.cif