Crystallography Open Database

Information card for entry 4125816

Preview

Coordinates	4125816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H48 B6 N8 O12
Calculated formula	C50 H48 B6 N8 O12
SMILES	B(c1ccc(B(O)O)cc1)(O)O.B(c1ccc(B(O)O)cc1)(O)O.n1cccc2cccnc12.c1nc2ncccc2cc1.B(c1ccc(B(O)O)cc1)(O)O.n1cccc2cccnc12.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	10.1517 ± 0.0006 Å
b	11.1294 ± 0.0008 Å
c	11.391 ± 0.0007 Å
α	80.742 ± 0.006°
β	86.043 ± 0.005°
γ	80.122 ± 0.006°
Cell volume	1250.25 ± 0.14 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	0.0553
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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
193171 (current)	2017-03-04	cif/ Adding structures of 4125816 via cif-deposit CGI script.	4125816.cif