Crystallography Open Database

Information card for entry 1548575

Preview

Coordinates	1548575.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,4,5-trifluorophenylboroxine
Formula	C18 H6 B3 F9 O3
Calculated formula	C18 H6 B3 F9 O3
SMILES	Fc1cc(cc(F)c1F)B1OB(OB(O1)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
Title of publication	Mechanistic insights into boron-catalysed direct amidation reactions.
Authors of publication	Arkhipenko, Sergey; Sabatini, Marco T.; Batsanov, Andrei S.; Karaluka, Valerija; Sheppard, Tom D.; Rzepa, Henry S.; Whiting, Andrew
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	4
Pages of publication	1058 - 1072
a	17.083 ± 0.004 Å
b	13.093 ± 0.003 Å
c	7.99 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1787.1 ± 0.7 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
228717 (current)	2019-11-17	cif/ Updating files of 1548566, 1548567, 1548568, 1548569, 1548570, 1548571, 1548572, 1548573, 1548574, 1548575, 1548576, 1548577, 1548578, 1548579 Original log message: Adding full bibliography for 1548566--1548579.cif.	1548575.cif
204671	2018-01-03	cif/ Adding structures of 1548566, 1548567, 1548568, 1548569, 1548570, 1548571, 1548572, 1548573, 1548574, 1548575, 1548576, 1548577, 1548578, 1548579 via cif-deposit CGI script.	1548575.cif