Crystallography Open Database

Information card for entry 1507141

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Structure parameters

Formula	C16 H22 N2 O3 S
Calculated formula	C16 H22 N2 O3 S
SMILES	Cn1c[n+](cc1)C1CCCC1.Cc1ccc(cc1)S(=O)(=O)[O-]
Title of publication	Comparison between cycloalkyl- and n-alkyl-substituted imidazolium-based ionic liquids in physicochemical properties and reorientational dynamics.
Authors of publication	Mandai, Toshihiko; Masu, Hyuma; Imanari, Mamoru; Nishikawa, Keiko
Journal of publication	The journal of physical chemistry. B
Year of publication	2012
Journal volume	116
Journal issue	7
Pages of publication	2059 - 2064
a	9.2972 ± 0.0004 Å
b	19.6705 ± 0.0009 Å
c	9.3164 ± 0.0004 Å
α	90°
β	108.688 ± 0.001°
γ	90°
Cell volume	1613.96 ± 0.12 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0465
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1507141.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.	1507141.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507141.cif
51871	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507141 via cif-deposit CGI script.	1507141.cif