Crystallography Open Database

Information card for entry 7214130

Preview

Coordinates	7214130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 Br N2 S
Calculated formula	C19 H25 Br N2 S
SMILES	[Br-].S(C(=[NH+][C@H](c1ccccc1)C)N[C@H](c1ccccc1)C)CC
Title of publication	Novel chiral ionic liquids: physicochemical properties and investigation of the internal rotameric behaviour in the neat system.
Authors of publication	Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Srinivasan, Geetha
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1208 - 1226
a	12.0601 ± 0.0008 Å
b	12.5854 ± 0.0003 Å
c	12.9527 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1965.98 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0407
Weighted residual factors for all reflections included in the refinement	0.0428
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
180472 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41.	7214130.cif
105764	2014-03-12	cif/ Adding structures of 7214129, 7214130 via cif-deposit CGI script.	7214130.cif