Crystallography Open Database

Information card for entry 4001603

Preview

Structure parameters

Formula	C12 H28 B F4 Li O6
Calculated formula	C12 H28 B F4 Li O6
SMILES	F[B](F)(F)[F-].C[O]1CC[O]2[Li]134([O](C)CC2)[O](C)CC[O]3CC[O]4C
Title of publication	Crystal Structures of Poly(Ethylene Oxide)3:LiBF4and (Diglyme)n:LiBF4(n= 1,2)
Authors of publication	Andreev, Yuri G.; Seneviratne, Varuni; Khan, Masood; Henderson, Wesley A.; Frech, Roger E.; Bruce, Peter G.
Journal of publication	Chemistry of Materials
Year of publication	2005
Journal volume	17
Journal issue	4
Pages of publication	767
a	10.3704 ± 0.0012 Å
b	11.6816 ± 0.0013 Å
c	15.3131 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1855.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4001603.cif
178377	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.	4001603.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001603.cif
50236	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4001603 via cif-deposit CGI script.	4001603.cif