Crystallography Open Database

Information card for entry 4125520

Preview

Coordinates	4125520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 B F N2 O2
Calculated formula	C14 H12 B F N2 O2
SMILES	Fc1ccc(cc1)B(O)O.n1cccc2cccnc12
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	12.354 ± 0.002 Å
b	8.628 ± 0.001 Å
c	14.2421 ± 0.0019 Å
α	90°
β	116.121 ± 0.01°
γ	90°
Cell volume	1363 ± 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	0.0483
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
193516 (current)	2017-03-04	cif/ Updating files of 4125513, 4125514, 4125515, 4125516, 4125517, 4125518, 4125519, 4125520, 4125521, 4125522, 4125523, 4125524, 4125525, 4125526, 4125527, 4125528, 4125529 Original log message: Adding full bibliography for 4125513--4125529.cif.	4125520.cif
192574	2017-03-01	cif/ Adding structures of 4125520 via cif-deposit CGI script.	4125520.cif