Crystallography Open Database

Information card for entry 4067896

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Structure parameters

Formula	C33 H33 B F17 P
Calculated formula	C33 H33 B F17 P
SMILES	c1(c(c(c(c(c1F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)F)F)F)F.C(CC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)F
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	11.7609 ± 0.0003 Å
b	24.5495 ± 0.0006 Å
c	12.6226 ± 0.0003 Å
α	90°
β	114.154 ± 0.001°
γ	90°
Cell volume	3325.37 ± 0.14 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4067896.cif
178569	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.	4067896.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067896.cif
38023	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067896 via cif-deposit CGI script.	4067896.cif