Crystallography Open Database

Information card for entry 4087727

Preview

Coordinates	4087727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H30 B Cl3 F15 O P
Calculated formula	C50 H30 B Cl3 F15 O P
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	13.00937 ± 0.00015 Å
b	20.5826 ± 0.0002 Å
c	17.61995 ± 0.00018 Å
α	90°
β	102.15 ± 0.001°
γ	90°
Cell volume	4612.34 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0481
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
236947 (current)	2019-11-24	cif/ Adding structures of 4087727 via cif-deposit CGI script.	4087727.cif