Crystallography Open Database

Information card for entry 1518473

Preview

Coordinates	1518473.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-pyrrolidin-1-yl-ethyl ammonium bis(hydrogensquarate)
Formula	C28 H27 N4 O16
Calculated formula	C28 H27 N4 O16
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	17.65 ± 0.002 Å
b	7.5376 ± 0.001 Å
c	22.793 ± 0.003 Å
α	90°
β	91.608 ± 0.004°
γ	90°
Cell volume	3031.2 ± 0.7 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.2301
Weighted residual factors for all reflections included in the refinement	0.2439
Goodness-of-fit parameter for all reflections included in the refinement	1.452
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.	1518473.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.	1518473.cif
129052	2014-12-24	cif/ Adding structures of 1518473 via cif-deposit CGI script.	1518473.cif