Crystallography Open Database

Information card for entry 4125819

Preview

Coordinates	4125819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 B F6 N2 O2
Calculated formula	C20 H13 B F6 N2 O2
SMILES	FC(F)(F)c1c(c(ccc1)C(F)(F)F)B(O)O.n1cccc2ccc3cccnc3c12
Title of publication	Versatile Self-Adapting Boronic Acids for H-Bond Recognition: From Discrete to Polymeric Supramolecules.
Authors of publication	Georgiou, Irene; Kervyn, Simon; Rossignon, Alexandre; De Leo, Federica; Wouters, Johan; Bruylants, Gilles; Bonifazi, Davide
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	7
Pages of publication	2710 - 2727
a	7.4225 ± 0.0015 Å
b	23.717 ± 0.005 Å
c	11.927 ± 0.002 Å
α	90°
β	107.92 ± 0.02°
γ	90°
Cell volume	1997.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1101
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.2076
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
193174 (current)	2017-03-04	cif/ Adding structures of 4125819 via cif-deposit CGI script.	4125819.cif