Crystallography Open Database

Information card for entry 4125518

Preview

Coordinates	4125518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 B2 N4 O4
Calculated formula	C34 H26 B2 N4 O4
SMILES	B(c1cccc2ccccc12)(O)O.n1c2c(cccc2)nc2nc3c(nc12)cccc3.B(c1cccc2ccccc12)(O)O
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	6.8485 ± 0.0004 Å
b	8.6631 ± 0.0006 Å
c	14.9105 ± 0.001 Å
α	104.365 ± 0.006°
β	92.714 ± 0.005°
γ	97.449 ± 0.005°
Cell volume	846.82 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4125518.cif
192572	2017-03-01	cif/ Adding structures of 4125518 via cif-deposit CGI script.	4125518.cif