Crystallography Open Database

Information card for entry 1505052

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Structure parameters

Formula	C9 H18 N2 O4 S
Calculated formula	C9 H18 N2 O4 S
SMILES	S(=O)(=O)([O-])OC.n1(C)cc[n+](CCCC)c1
Title of publication	Ions at the Surface of a Room-Temperature Ionic Liquid
Authors of publication	Santos, C.S.; Rivera-Rubero, S.; Dibrov, S.; Baldelli, S.
Journal of publication	Journal of Physical Chemistry C
Year of publication	2007
Journal volume	111
Journal issue	21
Pages of publication	7682
a	8.624 ± 0.015 Å
b	20.82 ± 0.04 Å
c	7.967 ± 0.014 Å
α	90°
β	113.38 ± 0.05°
γ	90°
Cell volume	1313 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0929
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1626
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505052.cif
176729	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.	1505052.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505052.cif
45309	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505052 via cif-deposit CGI script.	1505052.cif