Crystallography Open Database

Information card for entry 7009695

Preview

Coordinates	7009695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H24 N Na2 O14 P
Calculated formula	C3 H24 N Na2 O14 P
SMILES	[Na](OC(=O)C[NH2+]CP(=O)([O-])[O-])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.O.O.O
Title of publication	The complex chemistry of N-(phosphonomethyl)glycine (glyphosate): preparation and characterization of the ammonium, lithium, sodium (4 polymorphs) and silver(I) complexes
Authors of publication	Sagatys, Dalius S.; Dahlgren, Cathrine; Smith, Graham; Bott, Raymond C.; White, Jonathan M.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	19
Pages of publication	3404
a	6.365 ± 0.001 Å
b	7.186 ± 0.002 Å
c	17.816 ± 0.003 Å
α	90°
β	94.04 ± 0.01°
γ	90°
Cell volume	812.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179800 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/96.	7009695.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009695.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009695.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009695.cif