Crystallography Open Database

Information card for entry 4336387

Preview

Coordinates	4336387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H44 B2 F20 P2
Calculated formula	C68 H44 B2 F20 P2
SMILES	[P+]1(/C(=C([BH](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)\C)[P+](C=C1[B](C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Reaction of Diphenylphosphanylacetylene with RB(C6F5)2 Reagents: Evidence for a Remarkable Sequence of Synergistic Frustrated Lewis Pair Addition Reactions
Authors of publication	Jiangang Yu; Gerald Kehr; Constantin G. Daniliuc; Gerhard Erker
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11661 - 11668
a	13.2776 ± 0.0004 Å
b	13.9853 ± 0.0008 Å
c	16.3101 ± 0.0009 Å
α	93.485 ± 0.003°
β	97.639 ± 0.002°
γ	93.71 ± 0.004°
Cell volume	2988.1 ± 0.3 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	0.0695
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179466 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/63.	4336387.cif
102365	2014-02-19	cif/ Adding structures of 4336387 via cif-deposit CGI script.	4336387.cif