Crystallography Open Database

Information card for entry 4506152

Preview

Coordinates	4506152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H17 F6 N3 O4 S2
Calculated formula	C10 H17 F6 N3 O4 S2
SMILES	[N+]12(CCN(CC1)CC2)CC.C(F)(F)(F)S(=O)(=O)N=S([O-])(=O)C(F)(F)F
Title of publication	Structural Studies on the Basic Ionic Liquid 1-Ethyl-1,4-diazabicyclo[2.2.2]octanium Bis(trifluoromethylsulfonyl)imide and Its Bromide Precursor
Authors of publication	Lauw, Yansen; Rüther, Thomas; Horne, Michael D.; Wallwork, Kia S.; Skelton, Brian W.; Madsen, Ian C.; Rodopoulos, Theo
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	2803
a	8.9626 ± 0.0002 Å
b	13.0484 ± 0.0003 Å
c	14.9163 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1744.43 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.1085
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4506152.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506152.cif
62149	2012-07-07	cif/ Adding structures of 4506152 via cif-deposit CGI script.	4506152.cif