Crystallography Open Database

Information card for entry 4001211

Preview

Coordinates	4001211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H76 As3 F18 Li3 O18
Calculated formula	C36 H76 As3 F18 Li3 O18
SMILES	F[As](F)(F)(F)(F)[F-].F[As](F)(F)(F)(F)[F-].F[As](F)(F)(F)(F)[F-].C[O]1CC[O]2[Li]134([O](CC2)CC[O]1CC[O]2[Li]5671[O](C)CC[O]6CC[O]5CC[O]7CC2)[O](C)CC[O]3CC[O]4CC[O]1CC[O]2[Li]3451[O](C)CC[O]3CC[O]5CC[O]4CC2
Title of publication	Structure and Conductivity of Small-Molecule Electrolytes [CH3O(CH2CH2O)nCH3]:LiAsF6(n= 8−12)
Authors of publication	Zhang, Chuhong; Lilley, Scott J.; Ainsworth, David; Staunton, Edward; Andreev, Yuri G.; Slawin, Alexandra M. Z.; Bruce, Peter G.
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	12
Pages of publication	4039
a	13.7013 ± 0.0019 Å
b	18.271 ± 0.002 Å
c	22.817 ± 0.003 Å
α	84.145 ± 0.009°
β	83.761 ± 0.009°
γ	83.781 ± 0.009°
Cell volume	5621.1 ± 1.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0514
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4001211.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001211.cif
41916	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001211 via cif-deposit CGI script.	4001211.cif