Crystallography Open Database

Information card for entry 1546384

Preview

Coordinates	1546384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 B F3 K N3 O2
Calculated formula	C12 H8 B F3 K N3 O2
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	12.9371 ± 0.0009 Å
b	7.5514 ± 0.0005 Å
c	14.3323 ± 0.001 Å
α	90°
β	93.205 ± 0.003°
γ	90°
Cell volume	1397.98 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
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.	1546384.cif