Crystallography Open Database

Information card for entry 7035975

Preview

Coordinates	7035975.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris{2,5-bis(trifluoromethyl)phenyl}borane
Formula	C24 H9 B F18
Calculated formula	C24 H9 B F18
SMILES	B(c1c(ccc(c1)C(F)(F)F)C(F)(F)F)(c1c(ccc(c1)C(F)(F)F)C(F)(F)F)c1c(ccc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Exploring structural and electronic effects in three isomers of tris{bis(trifluoromethyl)phenyl}borane: towards the combined electrochemical-frustrated Lewis pair activation of H2.
Authors of publication	Blagg, Robin J.; Lawrence, Elliot J.; Resner, Katie; Oganesyan, Vasily S.; Herrington, Thomas J.; Ashley, Andrew E.; Wildgoose, Gregory G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	14
Pages of publication	6023 - 6031
a	7.2951 ± 0.0005 Å
b	10.6358 ± 0.0007 Å
c	15.9794 ± 0.0011 Å
α	85.95 ± 0.004°
β	86.582 ± 0.004°
γ	74.846 ± 0.004°
Cell volume	1192.64 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0712
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181714 (current)	2016-04-05	cif/ Updating files of 7035975 Original log message: Adding full bibliography for 7035975.cif.	7035975.cif
152606	2015-07-29	cif/ Adding structures of 7035975 via cif-deposit CGI script.	7035975.cif