Crystallography Open Database

Information card for entry 4000788

Preview

Coordinates	4000788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H88 F72 Li8 N16 O48 S24
Calculated formula	C64 H88 F72 Li8 N16 O48 S24
Title of publication	Phase Behavior of Ionic Liquid‒LiX Mixtures: Pyrrolidinium Cations and TFSI‒Anions ‒ Linking Structure to Transport Properties
Authors of publication	Zhou, Qian; Boyle, Paul D.; Malpezzi, Luciana; Mele, Andrea; Shin, Joon-Ho; Passerini, Stefano; Henderson, Wesley A.
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	19
Pages of publication	4331
a	18.4848 ± 0.0006 Å
b	19.1867 ± 0.0006 Å
c	22.1063 ± 0.0008 Å
α	74.5677 ± 0.0019°
β	88.853 ± 0.002°
γ	89.2831 ± 0.0018°
Cell volume	7555.9 ± 0.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000788.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000788.cif
34958	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000788 via cif-deposit CGI script.	4000788.cif