Crystallography Open Database

Information card for entry 4087729

Preview

Coordinates	4087729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H31 B F15 O2 P
Calculated formula	C50 H31 B F15 O2 P
SMILES	[B](OC(=C\C(=C)[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)\c1ccc(OC)cc1)(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
Title of publication	Diverging Pathways in the Activation of Allenes with Lewis Acids and Bases: Addition, 1,2-Carboboration, and Cyclization
Authors of publication	Melen, Rebecca L.; Wilkins, Lewis C.; Kariuki, Benson M.; Wadepohl, Hubert; Gade, Lutz H.; Hashmi, A. Stephen K.; Stephan, Douglas W.; Hansmann, Max M.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4127
a	13.0028 ± 0.0003 Å
b	15.1522 ± 0.0003 Å
c	23.0392 ± 0.0005 Å
α	90°
β	103.336 ± 0.002°
γ	90°
Cell volume	4416.8 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236950 (current)	2019-11-24	cif/ Adding structures of 4087729 via cif-deposit CGI script.	4087729.cif