Crystallography Open Database

Information card for entry 1502675

Preview

Coordinates	1502675.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ammonia Trifluoroborane
Formula	B F3 H3 N
Calculated formula	B F3 H3 N
Title of publication	Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts.
Authors of publication	Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	37
Pages of publication	10185 - 10196
a	8.0067 ± 0.0008 Å
b	7.9511 ± 0.0008 Å
c	9.2216 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	587.07 ± 0.1 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 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	0.024
Residual factor for significantly intense reflections	0.014
Weighted residual factors for all reflections included in the refinement	0.031
RFsqd	0.029
Goodness-of-fit parameter for all reflections included in the refinement	2.025
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502675.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502675.cif
36629	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502675 via cif-deposit CGI script.	1502675.cif