Crystallography Open Database

Information card for entry 1505062

Preview

Coordinates	1505062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N2 O4 S
Calculated formula	C12 H18 N2 O4 S
SMILES	O=C1N=S([O-])(=O)c2c1cccc2.OCC[N+](C)(C)C
Title of publication	Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities.
Authors of publication	Nockemann, Peter; Thijs, Ben; Driesen, Kris; Janssen, Colin R.; Van Hecke, Kristof; Van Meervelt, Luc; Kossmann, Simone; Kirchner, Barbara; Binnemans, Koen
Journal of publication	The journal of physical chemistry. B
Year of publication	2007
Journal volume	111
Journal issue	19
Pages of publication	5254 - 5263
a	25.654 ± 0.003 Å
b	10.4439 ± 0.001 Å
c	10.2801 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2754.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1505062.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505062.cif
45315	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505062 via cif-deposit CGI script.	1505062.cif