Crystallography Open Database

Information card for entry 4125815

Preview

Coordinates	4125815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 B Br2 N2 O2
Calculated formula	C14 H11 B Br2 N2 O2
SMILES	c1(c(cccc1Br)Br)B(O)O.c1ccc2cccnc2n1
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	13.5305 ± 0.0011 Å
b	14.1551 ± 0.0011 Å
c	8.1397 ± 0.0006 Å
α	90°
β	95.118 ± 0.007°
γ	90°
Cell volume	1552.7 ± 0.2 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	0.0729
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
193170 (current)	2017-03-04	cif/ Adding structures of 4125815 via cif-deposit CGI script.	4125815.cif