Crystallography Open Database

Information card for entry 2230141

Preview

Coordinates	2230141.cif
Structure factors	2230141.hkl
Original IUCr paper	HTML

Structure parameters

Common name	(acetonitrile)~1~:lithium bis(trifluoromethanesulfonyl)imide
Chemical name	Poly[bis(acetonitrile-κ<i>N</i>)bis[μ~3~- bis(trifluoromethanesulfonyl)imido-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'': <i>O</i>''']dilithium]
Formula	C8 H6 F12 Li2 N4 O8 S4
Calculated formula	C8 H6 F12 Li2 N4 O8 S4
SMILES	[Li]1234([O]=S5(C(F)(F)F)=[O][Li]678([O]=S(O2)(=NS(=[O]6)(=[O][Li]([O]=S(O1)(=N5)C(F)(F)F)([N]#CC)[N]#CC)C(F)(F)F)C(F)(F)F)[O]=S1(=[O][Li]256(OS(=O)(=NS(=[O]2)(=[O][Li]([O]=S(=O)(N=S(O5)(=O)C(F)(F)F)C(F)(F)F)([N]#CC)[N]#CC)C(F)(F)F)C(F)(F)F)[O]=S(O[Li]([O]=S(O8)(=NS(=[O]6)(=[O]7)C(F)(F)F)C(F)(F)F)([N]#CC)[N]#CC)(=N1)C(F)(F)F)C(F)(F)F)[O]=S1(=[O][Li]2[O]=S(O4)(=NS(=[O]2)(=[O][Li](OS(=[O]3)(=N1)C(F)(F)F)([N]#CC)[N]#CC)C(F)(F)F)C(F)(F)F)C(F)(F)F
Title of publication	Poly[bis(acetonitrile-κ<i>N</i>)bis[μ~3~-bis(trifluoromethanesulfonyl)imido-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'':<i>O</i>''']dilithium]
Authors of publication	Seo, Daniel M.; Boyle, Paul D.; Henderson, Wesley A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	m534
a	10.8654 ± 0.0002 Å
b	11.061 ± 0.0002 Å
c	19.1778 ± 0.0003 Å
α	90°
β	90.8483 ± 0.001°
γ	90°
Cell volume	2304.58 ± 0.07 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181223 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01.	2230141.cif 2230141.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2230141.cif 2230141.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230141.cif 2230141.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2230141.cif 2230141.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230141.cif 2230141.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230141.cif 2230141.hkl
20214	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2230141 via cif-deposit CGI script.	2230141.cif