Crystallography Open Database

Information card for entry 1529061

Preview

Coordinates	1529061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H22 B F9
Calculated formula	C37 H22 B F9
SMILES	FC(F)(F)c1cc(c(c(c1)C(F)(F)F)B1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(F)(F)F
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	10.1241 ± 0.0004 Å
b	10.1353 ± 0.0004 Å
c	17.3058 ± 0.0006 Å
α	84.1092 ± 0.0012°
β	73.833 ± 0.0012°
γ	63.9157 ± 0.0011°
Cell volume	1531.42 ± 0.1 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	0.062
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
170936 (current)	2015-12-09	cif/ Updating files of 1529061, 1529062, 1529063 Original log message: Adding full bibliography for 1529061--1529063.cif.	1529061.cif
152014	2015-07-14	cif/ Adding structures of 1529061, 1529062, 1529063 via cif-deposit CGI script.	1529061.cif