Crystallography Open Database

Information card for entry 4106960

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Structure parameters

Formula	B H5 N Na
Calculated formula	B H5 N Na
SMILES	[BH3]N.[Na+]
Title of publication	Homopolar Dihydrogen Bonding in Alkali-Metal Amidoboranes and Its Implications for Hydrogen Storage
Authors of publication	David J. Wolstenholme; James T. Titah; Franklin N. Che; Kyle T. Traboulsee; Jenna Flogeras; G. Sean McGrady
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16598 - 16604
a	5.6446 ± 0.0016 Å
b	7.425 ± 0.002 Å
c	14.514 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	608.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.249
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106960.cif
178815	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69.	4106960.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106960.cif
54490	2012-04-27	cif/ Adding structures of 4106960 via cif-deposit CGI script.	4106960.cif