Crystallography Open Database

Information card for entry 4131235

Preview

Coordinates	4131235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 B Br F3 N O2
Calculated formula	C13 H12 B Br F3 N O2
SMILES	[Br-].B(O)(O)c1ccc(cc1C[n+]1ccccc1)C(F)(F)F
Title of publication	Fluorinated Boronic Acid-Appended Pyridinium Salts and <sup>19</sup>F NMR Spectroscopy for Diol Sensing.
Authors of publication	Axthelm, Jörg; Askes, Sven H. C.; Elstner, Martin; G, Upendar Reddy; Görls, Helmar; Bellstedt, Peter; Schiller, Alexander
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	33
Pages of publication	11413 - 11420
a	6.5845 ± 0.0003 Å
b	7.2237 ± 0.0003 Å
c	15.3914 ± 0.0006 Å
α	82.136 ± 0.002°
β	79.133 ± 0.002°
γ	89.205 ± 0.003°
Cell volume	712.14 ± 0.05 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
241487 (current)	2019-11-25	cif/ Adding structures of 4131234, 4131235, 4131236 via cif-deposit CGI script.	4131235.cif