Crystallography Open Database

Information card for entry 2240931

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Structure parameters

Common name	sodium picloramate hexahydrate
Chemical name	Poly[[di-μ~2~-aqua-aquasodium] 4-amino-3,5,6-trichloropyridine-2-carboxylate trihydrate]
Formula	C6 H14 Cl3 N2 Na O8
Calculated formula	C6 H14 Cl3 N2 Na O8
SMILES	Clc1c(nc(Cl)c(Cl)c1N)C(=O)[O-].[Na+].O.O.O.O.O.O
Title of publication	Crystal structure of poly[[di-μ~2~-aqua-aquasodium] 4-amino-3,5,6-trichloropyridine-2-carboxylate trihydrate], the sodium salt of the herbicide picloram
Authors of publication	Smith, Graham
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	931 - 933
a	6.5625 ± 0.0005 Å
b	8.4574 ± 0.0006 Å
c	13.8553 ± 0.001 Å
α	78.747 ± 0.006°
β	79.374 ± 0.006°
γ	88.864 ± 0.006°
Cell volume	741.17 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0394
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240931.cif 2240931.hkl
152118	2015-07-16	cif/ hkl/ Adding structures of 2240931 via cif-deposit CGI script.	2240931.cif 2240931.hkl