Crystallography Open Database

Information card for entry 2238891

Preview

Coordinates	2238891.cif
Original IUCr paper	HTML

Structure parameters

Common name	caesium 4-nitrobenzoate dihydrate
Chemical name	Poly[μ~3~-aqua-aqua-μ~5~-(4-nitrobenzoato)-caesium]
Formula	C7 H8 Cs N O6
Calculated formula	C7 H8 Cs N O6
SMILES	[Cs+].O.O.O=C([O-])c1ccc(N(=O)=O)cc1
Title of publication	Poly[μ~3~-aqua-aqua-μ~5~-(4-nitrobenzoato)-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	m664 - m665
a	6.07 ± 0.0003 Å
b	7.1073 ± 0.0004 Å
c	24.2183 ± 0.0013 Å
α	90°
β	94.035 ± 0.005°
γ	90°
Cell volume	1042.22 ± 0.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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.	2238891.cif
92260	2014-01-12	cif/ Adding structures of 2238891 via cif-deposit CGI script.	2238891.cif