Crystallography Open Database

Information card for entry 1517260

Preview

Coordinates	1517260.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(MMA)1:LiBF4
Formula	C4 H8 B F4 Li O3
Calculated formula	C4 H8 B F4 Li O3
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	5.173 ± 0.002 Å
b	11.741 ± 0.006 Å
c	13.35 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	810.8 ± 0.6 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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