Crystallography Open Database

Information card for entry 4105837

Preview

Coordinates	4105837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H28 B F15 P2
Calculated formula	C51 H28 B F15 P2
SMILES	[P+]1(C(=C([B](F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c1c(c(c(c2F)F)F)F)P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1C
Title of publication	P-C Bond Activation Chemistry: Evidence for 1,1-Carboboration Reactions Proceeding with Phosphorus-Carbon Bond Cleavage
Authors of publication	Olga Ekkert; Gerald Kehr; Roland Fröhlich; Gerhard Erker
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	4610 - 4616
a	10.4606 ± 0.0004 Å
b	13.1363 ± 0.0005 Å
c	16.4911 ± 0.0007 Å
α	91.614 ± 0.002°
β	103.553 ± 0.002°
γ	95.609 ± 0.003°
Cell volume	2189.39 ± 0.15 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178804 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/58.	4105837.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105837.cif
52607	2012-04-12	../uploads/cif-deposit/cod/cif Adding structures of 4105837 via cif-deposit CGI script.	4105837.cif