Crystallography Open Database

Information card for entry 4087730

Preview

Coordinates	4087730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H18 B F15 O
Calculated formula	C36 H18 B F15 O
SMILES	[B]1([O]=C(c2ccc(cc2)C)C=C(c2c(F)c(F)c(F)c(F)c2F)C1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)C
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	11.3113 ± 0.0004 Å
b	11.5408 ± 0.0005 Å
c	12.6612 ± 0.0005 Å
α	105.469 ± 0.004°
β	96.466 ± 0.003°
γ	91.745 ± 0.003°
Cell volume	1579.64 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0765
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236952 (current)	2019-11-24	cif/ Adding structures of 4087730 via cif-deposit CGI script.	4087730.cif