Crystallography Open Database

Information card for entry 7227987

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Structure parameters

Formula	C24 H20 F32 N4 S2 Si
Calculated formula	C24 H20 F32 N4 S2 Si
SMILES	c1n(C)c(SCCC(C(C(F)(F)C(F)(F)C(F)(C(F)(F)F)F)(F)F)(F)F)[nH+]c1.F[Si](F)(F)(F)([F-])[F-].c1([nH+]ccn1C)SCCC(C(C(F)(F)C(F)(F)C(F)(C(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	18.463 ± 0.005 Å
b	8.901 ± 0.003 Å
c	11.595 ± 0.003 Å
α	90°
β	102.185 ± 0.009°
γ	90°
Cell volume	1862.6 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1554
Residual factor for significantly intense reflections	0.0902
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.2515
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227987.cif
194734	2017-04-04	cif/ Adding structures of 7227985, 7227986, 7227987, 7227988, 7227989, 7227990 via cif-deposit CGI script.	7227987.cif