Crystallography Open Database

Information card for entry 4104590

Preview

Coordinates	4104590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H21 B F15 P
Calculated formula	C44 H21 B F15 P
SMILES	[P+](C(=C\[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)\c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Terminal Alkyne Activation by Frustrated and Classical Lewis Acid/Phosphine Pairs
Authors of publication	Meghan A. Dureen; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8396 - 8397
a	17.5355 ± 0.0006 Å
b	11.2841 ± 0.0004 Å
c	19.4421 ± 0.0007 Å
α	90°
β	103.055 ± 0.002°
γ	90°
Cell volume	3747.6 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0941
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

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