Crystallography Open Database

Information card for entry 4066667

Preview

Coordinates	4066667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 B F12 P
Calculated formula	C30 H32 B F12 P
SMILES	[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.[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	9.156 ± 0.0018 Å
b	17.125 ± 0.003 Å
c	9.614 ± 0.0019 Å
α	90°
β	97.49 ± 0.03°
γ	90°
Cell volume	1494.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4066667.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066667.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066667.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.	4066667.cif