Crystallography Open Database

Information card for entry 1518471

Preview

Coordinates	1518471.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-morpholin-1-yl-ethyl squarate dianion
Formula	C8 H15 N2 O3
Calculated formula	C8 H15 N2 O3
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	8.504 ± 0.0015 Å
b	11.8666 ± 0.0017 Å
c	9.5595 ± 0.0015 Å
α	90°
β	96.868 ± 0.004°
γ	90°
Cell volume	957.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0498
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	0.74
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.	1518471.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.	1518471.cif
129050	2014-12-24	cif/ Adding structures of 1518471 via cif-deposit CGI script.	1518471.cif