Crystallography Open Database

Information card for entry 1518470

Preview

Coordinates	1518470.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-piperazine-1-yl-ethyl ammonium tris(hydrogensquarate) monohydrate
Formula	C18 H21 N3 O13
Calculated formula	C18 H21 N3 O13
SMILES	[NH3+]CC[NH+]1CC[NH2+]CC1.O=C1C(=O)C([O-])=C1O.O=C1C([O-])=C(O)C1=O.OC1=C([O-])C(=O)C1=O.O
Title of publication	Solid-state UV-MALDI mass spectrometric quantitation of fluroxypyr and triclopyr in soil
Authors of publication	Ivanova, B.; Spiteller, M.
Journal of publication	Environmental Geochemistry and Health
Year of publication	2015
a	10.0519 ± 0.0019 Å
b	11.0764 ± 0.0019 Å
c	19.917 ± 0.003 Å
α	90°
β	115.105 ± 0.008°
γ	90°
Cell volume	2008 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1191
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2473
Weighted residual factors for all reflections included in the refinement	0.2593
Goodness-of-fit parameter for all reflections included in the refinement	1.266
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518470.cif
132159	2015-02-21	cif/1/51/84/ (antanas@koala.ibt.lt) Fixing bibliography and replacing extra author information from '_chemical_name_systematic' with '?' for CIFs 1518470, 1518471, 1518472, 1518473, 1518474, 1518475.	1518470.cif
129049	2014-12-24	cif/ Adding structures of 1518470 via cif-deposit CGI script.	1518470.cif