Crystallography Open Database

Information card for entry 4114004

Preview

Coordinates	4114004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H16 B2 N2
Calculated formula	C4 H16 B2 N2
SMILES	C[N]1(C)[BH2][N]([BH2]1)(C)C
Title of publication	Transition Metal-Catalyzed Formation of Boron-Nitrogen Bonds: Catalytic Dehydrocoupling of Amine-Borane Adducts to Form Aminoboranes and Borazines
Authors of publication	Cory A. Jaska; Karen Temple; Alan J. Lough; Ian Manners
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9424 - 9434
a	5.833 ± 0.0007 Å
b	6.029 ± 0.001 Å
c	6.24 ± 0.001 Å
α	80.372 ± 0.008°
β	81.533 ± 0.01°
γ	65.942 ± 0.008°
Cell volume	196.8 ± 0.05 Å³
Cell temperature	103 ± 1 K
Ambient diffraction temperature	103 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1209
Residual factor for significantly intense reflections	0.0963
Weighted residual factors for significantly intense reflections	0.2866
Weighted residual factors for all reflections included in the refinement	0.3002
Goodness-of-fit parameter for all reflections included in the refinement	1.162
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178911 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/40.	4114004.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114004.cif
67282	2012-09-20	cif/ Adding structures of 4114004 via cif-deposit CGI script.	4114004.cif