Crystallography Open Database

Information card for entry 4087734

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Structure parameters

Formula	C49 H28 B Cl F15 O P
Calculated formula	C49 H28 B Cl F15 O P
SMILES	[P+](C(=C)/C=C(OB(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)\c1ccc(Cl)cc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
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	13.0092 ± 0.0002 Å
b	15.1502 ± 0.0002 Å
c	22.7586 ± 0.0003 Å
α	90°
β	104.42 ± 0.0016°
γ	90°
Cell volume	4344.23 ± 0.11 Å³
Cell temperature	151 ± 2 K
Ambient diffraction temperature	151 ± 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	0.0373
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	4087734.cif
236958	2019-11-24	cif/ Adding structures of 4087734 via cif-deposit CGI script.	4087734.cif