Crystallography Open Database

Information card for entry 7045114

Preview

Coordinates	7045114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H68 B2 Fe O S2
Calculated formula	C66 H68 B2 Fe O S2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[S+](C)C)[S+](C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C1COCC1
Title of publication	Ferrocenyl-sulfonium ionic liquids - synthesis, characterization and electrochemistry.
Authors of publication	Venker, Alexander; Vollgraff, Tobias; Sundermeyer, Jörg
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	6
Pages of publication	1933 - 1941
a	11.052 ± 0.0005 Å
b	14.8221 ± 0.0006 Å
c	18.5056 ± 0.0007 Å
α	104.789 ± 0.0013°
β	104.003 ± 0.0014°
γ	105.45 ± 0.0014°
Cell volume	2664.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.039
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
229589 (current)	2019-11-17	cif/ Updating files of 7045114, 7045115 Original log message: Adding full bibliography for 7045114--7045115.cif.	7045114.cif
204438	2017-12-21	cif/ Adding structures of 7045114, 7045115 via cif-deposit CGI script.	7045114.cif