Crystallography Open Database

Information card for entry 1517259

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Coordinates	1517259.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(THF)1:LiBF4
Formula	C4 H8 B F4 Li O
Calculated formula	C4 H8 B F4 Li O
Title of publication	Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes
Authors of publication	Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	32
Pages of publication	18377
a	9.0057 ± 0.0006 Å
b	9.1739 ± 0.0006 Å
c	9.669 ± 0.0006 Å
α	90°
β	110.862 ± 0.003°
γ	90°
Cell volume	746.46 ± 0.08 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1648
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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