Crystallography Open Database

Information card for entry 4131236

Preview

Coordinates	4131236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 B Br F N O2
Calculated formula	C12 H12 B Br F N O2
SMILES	[Br-].B(O)(O)c1c(C[n+]2ccccc2)cc(F)cc1
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	7.5296 ± 0.0001 Å
b	17.754 ± 0.0004 Å
c	9.5971 ± 0.0002 Å
α	90°
β	103.537 ± 0.001°
γ	90°
Cell volume	1247.3 ± 0.04 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.031
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0486
Weighted residual factors for all reflections included in the refinement	0.0514
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
241487 (current)	2019-11-25	cif/ Adding structures of 4131234, 4131235, 4131236 via cif-deposit CGI script.	4131236.cif