Crystallography Open Database

Information card for entry 7126011

Preview

Coordinates	7126011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 B F9 O3
Calculated formula	C24 H14 B F9 O3
SMILES	Fc1cc(cc(F)c1F)[B]1([O]=C(C(c2cc(F)c(F)c(F)c2)=C(O1)C)OCC)c1cc(F)c(F)c(F)c1
Title of publication	1,3-Carboboration of iodonium ylides.
Authors of publication	Gazis, Theodore A.; Mohajeri Thaker, Bayan A. J.; Willcox, Darren; Ould, Darren M. C.; Wenz, Jan; Rawson, Jeremy M.; Hill, Michael S.; Wirth, Thomas; Melen, Rebecca L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	22
Pages of publication	3345 - 3348
a	9.0378 ± 0.0008 Å
b	17.4814 ± 0.0012 Å
c	14.4485 ± 0.001 Å
α	90°
β	96.721 ± 0.007°
γ	90°
Cell volume	2267.1 ± 0.3 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	0.0984
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
250160 (current)	2020-04-05	cif/ Updating files of 7126008, 7126009, 7126010, 7126011, 7126012 Original log message: Adding full bibliography for 7126008--7126012.cif.	7126011.cif
248190	2020-02-15	cif/ Adding structures of 7126008, 7126009, 7126010, 7126011, 7126012 via cif-deposit CGI script.	7126011.cif