Crystallography Open Database

Information card for entry 4125813

Preview

Coordinates	4125813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 B F3 N2 O2
Calculated formula	C18 H12 B F3 N2 O2
SMILES	c1(cc(c(c(c1)F)F)F)B(O)O.c1ccc2ccc3cccnc3c2n1
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	14.6436 ± 0.0013 Å
b	3.921 ± 0.0003 Å
c	28.941 ± 0.003 Å
α	90°
β	104.749 ± 0.009°
γ	90°
Cell volume	1607 ± 0.3 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	0.1124
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.2067
Weighted residual factors for all reflections included in the refinement	0.2258
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
193168 (current)	2017-03-04	cif/ Adding structures of 4125813 via cif-deposit CGI script.	4125813.cif