Crystallography Open Database

Information card for entry 1529062

Preview

Coordinates	1529062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 B F9
Calculated formula	C28 H18 B F9
SMILES	FC(F)(F)c1c(c(cc(c1)C(F)(F)F)C(F)(F)F)B1C(c2ccccc2)=C2C(=C1c1ccccc1)CCC2
Title of publication	Taming the beast: fluoromesityl groups induce a dramatic stability enhancement in boroles
Authors of publication	Zhang, Zuolun; Edkins, Robert M.; Haehnel, Martin; Wehner, Marius; Eichhorn, Antonius; Mailänder, Lisa; Meier, Michael; Brand, Johannes; Brede, Franziska; Müller-Buschbaum, Klaus; Braunschweig, Holger; Marder, Todd B.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5922
a	9.7736 ± 0.0005 Å
b	16.1049 ± 0.0008 Å
c	16.4046 ± 0.0008 Å
α	76.766 ± 0.002°
β	74.775 ± 0.002°
γ	75.51 ± 0.002°
Cell volume	2375.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	0.903
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1529062.cif
170936	2015-12-09	cif/ Updating files of 1529061, 1529062, 1529063 Original log message: Adding full bibliography for 1529061--1529063.cif.	1529062.cif
152014	2015-07-14	cif/ Adding structures of 1529061, 1529062, 1529063 via cif-deposit CGI script.	1529062.cif