Crystallography Open Database

Information card for entry 4337144

Preview

Structure parameters

Formula	B3 H8 Na
Calculated formula	B3 H8 Na
SMILES	[BH2]12[H][BH2]32[BH2]1[H]3.[Na+]
Title of publication	Synthesis and Single Crystal Structure of Sodium Octahydrotriborate, NaB3H8.
Authors of publication	Dunbar, Andrew C.; Macor, Joseph A.; Girolami, Gregory S.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	822 - 826
a	7.8497 ± 0.0003 Å
b	5.8106 ± 0.0002 Å
c	4.5754 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	208.691 ± 0.014 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0502
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4337144.cif
179474	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/71.	4337144.cif
106181	2014-03-15	cif/ Adding structures of 4337144 via cif-deposit CGI script.	4337144.cif