Crystallography Open Database

Information card for entry 4120995

4120994 << 4120995 >> 4120996

Preview

Coordinates	4120995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H28 Al4 B2 Br14 N4
Calculated formula	C14 H28 Al4 B2 Br14 N4
SMILES	C1(N(C(=C(C)N1C)C)C)=[BH]12[BH](=C3N(C(=C(C)N3C)C)C)([H]1)[H]2.[Al](Br)(Br)(Br)[Br][Al](Br)(Br)Br.[Al](Br)(Br)(Br)[Br][Al](Br)(Br)Br
Title of publication	Weakly Stabilized Primary Borenium Cations and Their Dicationic Dimers
Authors of publication	Aleksandrs Prokofjevs; Jeff W. Kampf; Andrey Solovyev; Dennis P. Curran; Edwin Vedejs
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15686 - 15689
a	9.4348 ± 0.0002 Å
b	9.4885 ± 0.0002 Å
c	11.5808 ± 0.0008 Å
α	98.386 ± 0.007°
β	92.646 ± 0.007°
γ	93.785 ± 0.007°
Cell volume	1021.78 ± 0.08 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178986 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09.	4120995.cif
107168	2014-03-18	cif/ Adding structures of 4120995 via cif-deposit CGI script.	4120995.cif