Crystallography Open Database

Information card for entry 2019312

2019311 << 2019312 >> 2019313

Preview

Coordinates	2019312.cif
Original IUCr paper	HTML

Structure parameters

Common name	sodium 4-chloro-3-nitrobenzoate monohydrate
Chemical name	Poly[aqua(μ~4~-4-chloro-3-nitrobenzoato)sodium(I)]
Formula	C7 H5 Cl N Na O5
Calculated formula	C7 H5 Cl N Na O5
SMILES	Clc1c(N(=O)=O)cc(cc1)C(=O)[O-].[Na+].O
Title of publication	Coordination polymeric structures in the sodium salt of 4-chloro-3-nitrobenzoic acid and the sodium and potassium salts of 4-nitroanthranilic acid
Authors of publication	Smith, Graham
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	1472 - 1477
a	7.9406 ± 0.0004 Å
b	6.8025 ± 0.0004 Å
c	33.27 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1797.11 ± 0.17 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
176760 (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 2/01.	2019312.cif
92296	2014-01-12	cif/ Adding structures of 2019312, 2019313, 2019314 via cif-deposit CGI script.	2019312.cif