Crystallography Open Database

Information card for entry 4084366

Preview

Coordinates	4084366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H47 B2 Li N2 P2
Calculated formula	C25 H47 B2 Li N2 P2
SMILES	[P]([BH3])(C=P([BH3])(c1ccccc1)c1ccccc1)(C(C)C)C(C)C.[Li]1[N](C)(C)CC[N]1(C)C
Title of publication	Insights into the Stability and Structures of Phosphine-Boranes and Their α-Metalated Derivatives
Authors of publication	Izod, Keith; Wills, Corinne; Anderson, Emma; Harrington, Ross W.; Probert, Michael R.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	19
Pages of publication	5283
a	12.4933 ± 0.0004 Å
b	14.0993 ± 0.0005 Å
c	17.8125 ± 0.0006 Å
α	78.471 ± 0.003°
β	79.092 ± 0.003°
γ	76.368 ± 0.003°
Cell volume	2954.24 ± 0.18 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0591
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178732 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/43.	4084366.cif
127215	2014-11-12	cif/ Updating files of 4084362, 4084363, 4084364, 4084365, 4084366, 4084367 Original log message: Adding full bibliography for 4084362--4084367.cif.	4084366.cif
123557	2014-09-08	cif/ Adding structures of 4084362, 4084363, 4084364, 4084365, 4084366, 4084367 via cif-deposit CGI script.	4084366.cif