Crystallography Open Database

Information card for entry 7126009

Preview

Coordinates	7126009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H12 B F9 O4
Calculated formula	C23 H12 B F9 O4
SMILES	COC1=C(C(=[O][B](O1)(c1cc(F)c(F)c(F)c1)c1cc(c(c(c1)F)F)F)OC)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	7.8452 ± 0.0004 Å
b	10.557 ± 0.0006 Å
c	15.699 ± 0.0009 Å
α	71.33 ± 0.005°
β	75.721 ± 0.005°
γ	84.401 ± 0.004°
Cell volume	1193.5 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0833
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1849
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	7126009.cif
248190	2020-02-15	cif/ Adding structures of 7126008, 7126009, 7126010, 7126011, 7126012 via cif-deposit CGI script.	7126009.cif