Crystallography Open Database

Information card for entry 1546386

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Structure parameters

Formula	C24 H34 B2 F2 N8
Calculated formula	C24 H34 B2 F2 N8
SMILES	Fc1c(cc(F)c(c1)[B](C#N)(C#N)C#N)[B](C#N)(C#N)C#N.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
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	7.231 ± 0.0018 Å
b	10.113 ± 0.003 Å
c	10.502 ± 0.003 Å
α	98.148 ± 0.009°
β	105.678 ± 0.009°
γ	106.755 ± 0.008°
Cell volume	687.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546386.cif
198148	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.	1546386.cif