Crystallography Open Database

Information card for entry 4066668

Preview

Coordinates	4066668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H34 B F12 P
Calculated formula	C39 H34 B F12 P
SMILES	[PH+](C(C)(C)C)(C(C)(C)C)C(c1ccccc1)c1ccccc1.[BH](c1c(F)c(F)cc(F)c1F)(c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F
Title of publication	Dihydrogen Activation by B(p-C6F4H)3and Phosphines
Authors of publication	Ullrich, Matthias; Lough, Alan J.; Stephan, Douglas W.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	16
Pages of publication	3647
a	12.0075 ± 0.0003 Å
b	18.573 ± 0.0005 Å
c	16.6907 ± 0.0004 Å
α	90°
β	107.298 ± 0.001°
γ	90°
Cell volume	3553.93 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178558 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/66.	4066668.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066668.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066668.cif
33951	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066662, 4066663, 4066664, 4066665, 4066666, 4066667, 4066668 via cif-deposit CGI script.	4066668.cif