Crystallography Open Database

Information card for entry 7126012

Preview

Coordinates	7126012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H15 B F15 I O2
Calculated formula	C32 H15 B F15 I O2
SMILES	[I+](C1=C(O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)CC(CC1=O)(C)C)c1ccccc1
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	16.1557 ± 0.0004 Å
b	37.6672 ± 0.0011 Å
c	16.7091 ± 0.0004 Å
α	90°
β	104.564 ± 0.003°
γ	90°
Cell volume	9841.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.084
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7126012.cif
248190	2020-02-15	cif/ Adding structures of 7126008, 7126009, 7126010, 7126011, 7126012 via cif-deposit CGI script.	7126012.cif