Crystallography Open Database

Information card for entry 4087728

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Structure parameters

Formula	C28 H8 B F15 O
Calculated formula	C28 H8 B F15 O
SMILES	[B]1(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[O]=C(c2ccccc2)C=C(c2c(F)c(F)c(F)c(F)c2F)C1
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	11.1762 ± 0.0005 Å
b	15.7904 ± 0.0006 Å
c	14.5984 ± 0.0006 Å
α	90°
β	109.641 ± 0.005°
γ	90°
Cell volume	2426.38 ± 0.19 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	0.0861
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4087728.cif
236949	2019-11-24	cif/ Adding structures of 4087728 via cif-deposit CGI script.	4087728.cif