Crystallography Open Database

Information card for entry 4067895

Preview

Coordinates	4067895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 B F17 P
Calculated formula	C29 H24 B F17 P
SMILES	P(C(C)(C)C)(CCCF)C(C)(C)C.Fc1c(F)c(F)c(c(F)c1F)[B](F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Activation of Alkyl C‒F Bonds by B(C6F5)3: Stoichiometric and Catalytic Transformations
Authors of publication	Caputo, Christopher B.; Stephan, Douglas W.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	27
a	11.3914 ± 0.0005 Å
b	25.2126 ± 0.001 Å
c	11.5847 ± 0.0005 Å
α	90°
β	114.31 ± 0.002°
γ	90°
Cell volume	3032.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1895
Weighted residual factors for all reflections included in the refinement	0.2165
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178569 (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 4/06/78.	4067895.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067895.cif
38022	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067895 via cif-deposit CGI script.	4067895.cif