Crystallography Open Database

Information card for entry 4125818

Preview

Coordinates	4125818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 B2 N4 O6
Calculated formula	C28 H26 B2 N4 O6
SMILES	B(c1ccc(cc1)OC)(O)O.c12c(nc3nc4c(nc3n1)cccc4)cccc2.B(c1ccc(cc1)OC)(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	7.4105 ± 0.0009 Å
b	20.0298 ± 0.0015 Å
c	9.3908 ± 0.0012 Å
α	90°
β	109.863 ± 0.014°
γ	90°
Cell volume	1311 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
193173 (current)	2017-03-04	cif/ Adding structures of 4125818 via cif-deposit CGI script.	4125818.cif