Crystallography Open Database

Information card for entry 4067199

Preview

Coordinates	4067199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H37 B F15 P
Calculated formula	C36 H37 B F15 P
SMILES	[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C#CCCCC
Title of publication	Deprotonation and Addition Reactions of Frustrated Lewis Pairs with Alkynes
Authors of publication	Dureen, Meghan A.; Brown, Christopher C.; Stephan, Douglas W.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	23
Pages of publication	6594
a	20.0199 ± 0.001 Å
b	16.7127 ± 0.0007 Å
c	21.5983 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7226.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1722
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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