Crystallography Open Database

Information card for entry 4125821

Preview

Coordinates	4125821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 B Br N2 O2
Calculated formula	C14 H12 B Br N2 O2
SMILES	B(c1ccc(cc1)Br)(O)O.c12c(nccc2)nccc1
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	12.6482 ± 0.0013 Å
b	11.8379 ± 0.0011 Å
c	9.6038 ± 0.0008 Å
α	90°
β	97.379 ± 0.009°
γ	90°
Cell volume	1426.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
193176 (current)	2017-03-04	cif/ Adding structures of 4125821 via cif-deposit CGI script.	4125821.cif