Crystallography Open Database

Information card for entry 1504403

Preview

Coordinates	1504403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B H4 Li
Calculated formula	B H4 Li
SMILES	[BH4-].[Li+]
Title of publication	Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment Calls for a New Theoretical Revision
Authors of publication	Filinchuk, Yaroslav; Chernyshov, Dmitry; Cerny, Radovan
Journal of publication	Journal of Physical Chemistry C
Year of publication	2008
Journal volume	112
Journal issue	28
Pages of publication	10579
a	4.3228 ± 0.001 Å
b	4.3228 ± 0.001 Å
c	7.0368 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	113.88 ± 0.04 Å³
Cell temperature	535 ± 2 K
Ambient diffraction temperature	535 ± 2 K
Number of distinct elements	3
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1874
Weighted residual factors for all reflections included in the refinement	0.1919
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71118 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1504403.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504403.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504403.cif
42016	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504403 via cif-deposit CGI script.	1504403.cif