Crystallography Open Database

Information card for entry 1546387

Preview

Coordinates	1546387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52.17 B6 F4 K6 N20 O8.01
Calculated formula	C52 H52.178 B6 F4 K6 N20 O8.009
Title of publication	Borylation of Fluorinated Arenes with the Boron-centred Nucleophile B(CN)32− ‒ a Unique Entry to Aryltricyanoborates
Authors of publication	Landmann, Johannes; Hennig, Philipp T.; Ignat'ev, Nikolai; Finze, Maik
Journal of publication	Chem. Sci.
Year of publication	2017
a	41.3012 ± 0.0011 Å
b	8.4531 ± 0.0002 Å
c	46.0735 ± 0.0011 Å
α	90°
β	113.787 ± 0.001°
γ	90°
Cell volume	14718.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
198148 (current)	2017-06-27	cif/ Adding structures of 1546384, 1546385, 1546386, 1546387, 1546388, 1546389, 1546390, 1546391, 1546392, 1546393, 1546394, 1546395, 1546396, 1546397, 1546398, 1546399, 1546400, 1546401 via cif-deposit CGI script.	1546387.cif