Crystallography Open Database

Information card for entry 7227989

Preview

Coordinates	7227989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 F26 I N2 S
Calculated formula	C20 H13 F26 I N2 S
SMILES	[I-].S(c1n(cc[n+]1C)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Title of publication	Phase-out-compliant fluorosurfactants: Unique methimazolium derivatives including room temperature ionic liquids
Authors of publication	Hummel, Michael; Markiewicz, Marta; Stolte, Stefan; Noisternig, Michael Franz; Braun, Doris Elfriede; Gelbrich, Thomas; Griesser, Ulrich J.; Partl, Gabriel Julian; Naier, Benjamin Florian; Wurst, Klaus; Krüger, Biljana; Kopacka, Holger; Laus, Gerhard; Huppertz, Hubert; Schottenberger, Herwig
Journal of publication	Green Chem.
Year of publication	2017
a	5.8881 ± 0.0003 Å
b	10.2741 ± 0.0007 Å
c	25.481 ± 0.001 Å
α	89.763 ± 0.004°
β	87.419 ± 0.004°
γ	77.726 ± 0.003°
Cell volume	1504.69 ± 0.14 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
194734 (current)	2017-04-04	cif/ Adding structures of 7227985, 7227986, 7227987, 7227988, 7227989, 7227990 via cif-deposit CGI script.	7227989.cif