Crystallography Open Database

Information card for entry 7214129

Preview

Coordinates	7214129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 F6 N2 P S
Calculated formula	C21 H29 F6 N2 P S
SMILES	S(C(=[NH+][C@@H](C)c1ccccc1)N[C@H](c1ccccc1)C)CCCC.[P](F)(F)(F)(F)(F)[F-]
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	8.459 ± 0.003 Å
b	15.354 ± 0.006 Å
c	8.964 ± 0.003 Å
α	90°
β	94.69 ± 0.012°
γ	90°
Cell volume	1160.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	7214129.cif
105764	2014-03-12	cif/ Adding structures of 7214129, 7214130 via cif-deposit CGI script.	7214129.cif