Crystallography Open Database

Information card for entry 4125519

Preview

Coordinates	4125519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 B N2 O2
Calculated formula	C21 H21 B N2 O2
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	26.2971 ± 0.001 Å
b	7.0717 ± 0.0002 Å
c	22.6474 ± 0.0008 Å
α	90°
β	114.836 ± 0.004°
γ	90°
Cell volume	3822.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4125519.cif
192573	2017-03-01	cif/ Adding structures of 4125519 via cif-deposit CGI script.	4125519.cif