Crystallography Open Database

Information card for entry 1548573

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Coordinates	1548573.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis-3,4,5-trifluorophenylborinic acid ethylenediamine complex
Formula	C14.5 H13 B Cl1.5 D0.5 F6 N2 O
Calculated formula	C14.5 H13 B Cl1.5 D0.5 F6 N2 O
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	11.75 ± 0.0005 Å
b	11.0269 ± 0.0004 Å
c	13.1973 ± 0.0005 Å
α	90°
β	97.3307 ± 0.0014°
γ	90°
Cell volume	1695.95 ± 0.11 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
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.	1548573.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.	1548573.cif