Crystallography Open Database

Information card for entry 1504402

Preview

Coordinates	1504402.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	7.141 ± 0.005 Å
b	4.431 ± 0.003 Å
c	6.748 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	213.5 ± 0.2 Å³
Cell temperature	225 ± 1 K
Ambient diffraction temperature	225 ± 1 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	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.	1504402.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504402.cif
42015	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504402 via cif-deposit CGI script.	1504402.cif